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CHEMBRIDGE-ZINC00456274

 MMsINC code: MMs00620965
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S=C(Nc1ncccc1C)NC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C16H17N3O3S/c1-10-5-4-6-17-14(10)18-16(23)19-15(20)11-7-12(21-2)9-13(8-11)22-3/h4-9H,1-3H3,(H2,17,18,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.13271  SlogP: 2.53402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00528367  Sterimol/B1: 2.37911  Sterimol/B2: 2.51218  Sterimol/B3: 3.07505
  Sterimol/B4: 6.90806  Sterimol/L: 17.9786 
 
 Surface and Volume Properties
  Accessible surface: 575.98  Positive charged surface: 392.01  Negative charged surface: 183.969  Volume: 304.5
  Hydrophobic surface: 446.256  Hydrophilic surface: 129.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.