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PUBCHEM-ZINC00621634

 MMsINC code: MMs02714409
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S=C(Nc1cc(OC)c(OC)cc1)NCc1cccnc1
InChI:   InChI=1/C15H17N3O2S/c1-19-13-6-5-12(8-14(13)20-2)18-15(21)17-10-11-4-3-7-16-9-11/h3-9H,10H2,1-2H3,(H2,17,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.25535  SlogP: 2.8518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322902  Sterimol/B1: 1.969  Sterimol/B2: 3.33735  Sterimol/B3: 3.66328
  Sterimol/B4: 7.54196  Sterimol/L: 17.8476 
 
 Surface and Volume Properties
  Accessible surface: 562.931  Positive charged surface: 415.44  Negative charged surface: 147.491  Volume: 286.25
  Hydrophobic surface: 436.572  Hydrophilic surface: 126.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.