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ANALYTICONDISCOVERY-ZINC04235955

 MMsINC code: MMs00031700
Type: Neutral
Formula: C22H22N4O3S
SMILES:   S1CC(NC1)C(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1
InChI:   InChI=1/C22H22N4O3S/c27-20-19-11-25(22(29)18-12-30-13-23-18)8-9-26(19)21(28)16-10-15(6-7-17(16)24-20)14-4-2-1-3-5-14/h1-7,10,18-19,23H,8-9,11-13H2,(H,24,27)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.03091  SlogP: 1.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052384  Sterimol/B1: 2.87521  Sterimol/B2: 3.53087  Sterimol/B3: 4.35002
  Sterimol/B4: 7.87406  Sterimol/L: 19.7801 
 
 Surface and Volume Properties
  Accessible surface: 662.104  Positive charged surface: 384.347  Negative charged surface: 266.686  Volume: 379.875
  Hydrophobic surface: 454.738  Hydrophilic surface: 207.366
 
 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.