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ENAMINE-ZINC02622908

 MMsINC code: MMs01256615
Type: Neutral
Formula: C18H19N3O2S2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(ccc3OC)C)c2cc1CC
InChI:   InChI=1/C18H19N3O2S2/c1-4-12-8-13-17(19-10-20-18(13)25-12)24-9-16(22)21-14-7-11(2)5-6-15(14)23-3/h5-8,10H,4,9H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.501 g/mol  logS: -6.92122  SlogP: 4.30149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352195  Sterimol/B1: 2.10515  Sterimol/B2: 3.7254  Sterimol/B3: 4.85363
  Sterimol/B4: 7.72213  Sterimol/L: 17.5801 
 
 Surface and Volume Properties
  Accessible surface: 642.813  Positive charged surface: 428.838  Negative charged surface: 208.209  Volume: 342.625
  Hydrophobic surface: 475.863  Hydrophilic surface: 166.95
 
 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.