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PUBCHEM-ZINC00138807

 MMsINC code: MMs02635262
Type: Neutral
Formula: C12H11N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C12H11N3O2S/c1-8(16)14-10-4-2-3-9(7-10)11(17)15-12-13-5-6-18-12/h2-7H,1H3,(H,14,16)(H,13,15,17)

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Potential Energy
Epot(MMFF94)=58.0366 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: 0.00817405  Sterimol/B1: 2.14115  Sterimol/B2: 2.40812  Sterimol/B3: 2.60629
  Sterimol/B4: 7.27884  Sterimol/L: 15.7196 
 
 Surface and Volume Properties
  Accessible surface: 467.415  Positive charged surface: 264.529  Negative charged surface: 202.886  Volume: 232.75
  Hydrophobic surface: 347.844  Hydrophilic surface: 119.571
 
 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.