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ANALYTICONDISCOVERY-ZINC03840466

 MMsINC code: MMs00027264
Type: Neutral
Formula: C23H20N4O3S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4cccnc4)C3)C2=O)cc1
InChI:   InChI=1/C23H20N4O3S/c28-21(15-2-1-7-24-12-15)25-17-5-8-27-20(11-17)22(29)26-19-4-3-14(10-18(19)23(27)30)16-6-9-31-13-16/h1-4,6-7,9-10,12-13,17,20H,5,8,11H2,(H,25,28)(H,26,29)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -5.09079  SlogP: 3.1654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524725  Sterimol/B1: 3.91784  Sterimol/B2: 4.2944  Sterimol/B3: 4.61876
  Sterimol/B4: 4.84534  Sterimol/L: 21.7758 
 
 Surface and Volume Properties
  Accessible surface: 675.096  Positive charged surface: 378.351  Negative charged surface: 296.745  Volume: 388.75
  Hydrophobic surface: 539.042  Hydrophilic surface: 136.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.