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CHEMBRIDGE-ZINC01791415

 MMsINC code: MMs00697739
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1cc(nc1NC(=O)c1ccncc1)-c1ccc(OC(C)C)cc1
InChI:   InChI=1/C18H17N3O2S/c1-12(2)23-15-5-3-13(4-6-15)16-11-24-18(20-16)21-17(22)14-7-9-19-10-8-14/h3-12H,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.66808  SlogP: 4.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112867  Sterimol/B1: 2.19117  Sterimol/B2: 4.19044  Sterimol/B3: 4.33007
  Sterimol/B4: 4.92335  Sterimol/L: 20.5248 
 
 Surface and Volume Properties
  Accessible surface: 604.369  Positive charged surface: 370.934  Negative charged surface: 233.435  Volume: 318.875
  Hydrophobic surface: 478.18  Hydrophilic surface: 126.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.