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ENAMINE-ZINC06230359

 MMsINC code: MMs01660026
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1cc(nc1NC(=O)CCc1ccc(OC)cc1)-c1ccncc1
InChI:   InChI=1/C18H17N3O2S/c1-23-15-5-2-13(3-6-15)4-7-17(22)21-18-20-16(12-24-18)14-8-10-19-11-9-14/h2-3,5-6,8-12H,4,7H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -3.95705  SlogP: 3.78497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259681  Sterimol/B1: 2.83624  Sterimol/B2: 3.49945  Sterimol/B3: 4.59073
  Sterimol/B4: 5.55594  Sterimol/L: 21.4395 
 
 Surface and Volume Properties
  Accessible surface: 614.08  Positive charged surface: 407.056  Negative charged surface: 207.024  Volume: 317.5
  Hydrophobic surface: 518.946  Hydrophilic surface: 95.134
 
 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.