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ANALYTICONDISCOVERY-ZINC03840472

 MMsINC code: MMs00027275
Type: Neutral
Formula: C22H24N4O3S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4NCCC4)C3)C2=O)cc1
InChI:   InChI=1/C22H24N4O3S/c27-20(18-2-1-7-23-18)24-15-5-8-26-19(11-15)21(28)25-17-4-3-13(10-16(17)22(26)29)14-6-9-30-12-14/h3-4,6,9-10,12,15,18-19,23H,1-2,5,7-8,11H2,(H,24,27)(H,25,28)/t15-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.90035  SlogP: 2.2086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372281  Sterimol/B1: 3.2725  Sterimol/B2: 3.43899  Sterimol/B3: 4.18319
  Sterimol/B4: 6.40481  Sterimol/L: 21.4798 
 
 Surface and Volume Properties
  Accessible surface: 671.312  Positive charged surface: 404.648  Negative charged surface: 266.664  Volume: 386.375
  Hydrophobic surface: 522.764  Hydrophilic surface: 148.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00027276
ANALYTICONDISCOVERY-ZINC03840472