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PUBCHEM-ZINC03194923

 MMsINC code: MMs03006984
Type: Neutral
Formula: C12H11N3O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)C
InChI:   InChI=1/C12H11N3O2S/c1-8(16)14-10-5-3-2-4-9(10)11(17)15-12-13-6-7-18-12/h2-7H,1H3,(H,14,16)(H,13,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.305 g/mol  logS: -3.03569  SlogP: 2.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115682  Sterimol/B1: 1.969  Sterimol/B2: 2.36734  Sterimol/B3: 2.43103
  Sterimol/B4: 8.92895  Sterimol/L: 13.2835 
 
 Surface and Volume Properties
  Accessible surface: 463.089  Positive charged surface: 265.906  Negative charged surface: 197.183  Volume: 231.125
  Hydrophobic surface: 362.089  Hydrophilic surface: 101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.