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ENAMINE-ZINC06200842

 MMsINC code: MMs01659551
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1c(C)c(nc1NC(=O)c1cccnc1SC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H17N3O2S2/c1-11-15(12-6-8-13(23-2)9-7-12)20-18(25-11)21-16(22)14-5-4-10-19-17(14)24-3/h4-10H,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -5.65971  SlogP: 4.49632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123294  Sterimol/B1: 2.30777  Sterimol/B2: 2.5533  Sterimol/B3: 3.33686
  Sterimol/B4: 8.09116  Sterimol/L: 19.6002 
 
 Surface and Volume Properties
  Accessible surface: 619.82  Positive charged surface: 389.092  Negative charged surface: 230.728  Volume: 336
  Hydrophobic surface: 518.294  Hydrophilic surface: 101.526
 
 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.