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PUBCHEM-ZINC00188985

 MMsINC code: MMs02637790
Type: Neutral
Formula: C12H11N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H11N3O2S/c1-8(16)14-10-4-2-9(3-5-10)11(17)15-12-13-6-7-18-12/h2-7H,1H3,(H,14,16)(H,13,15,17)

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Potential Energy
Epot(MMFF94)=59.6962 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: 0.00690441  Sterimol/B1: 2.5168  Sterimol/B2: 2.54682  Sterimol/B3: 2.6094
  Sterimol/B4: 5.01667  Sterimol/L: 16.7498 
 
 Surface and Volume Properties
  Accessible surface: 472.843  Positive charged surface: 268.682  Negative charged surface: 204.161  Volume: 232.25
  Hydrophobic surface: 350.726  Hydrophilic surface: 122.117
 
 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.