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PUBCHEM-ZINC03151570

 MMsINC code: MMs03001834
Type: Neutral
Formula: C13H9N5O2S2
SMILES:   s1ccnc1NC(=O)c1nc(ccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C13H9N5O2S2/c19-10(17-12-14-4-6-21-12)8-2-1-3-9(16-8)11(20)18-13-15-5-7-22-13/h1-7H,(H,14,17,19)(H,15,18,20)

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Potential Energy
Epot(MMFF94)=70.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.38 g/mol  logS: -3.3153  SlogP: 2.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.9342e-07  Sterimol/B1: 2.19097  Sterimol/B2: 2.19288  Sterimol/B3: 2.56511
  Sterimol/B4: 9.29577  Sterimol/L: 16.8308 
 
 Surface and Volume Properties
  Accessible surface: 531.424  Positive charged surface: 288.056  Negative charged surface: 243.367  Volume: 270.625
  Hydrophobic surface: 377.093  Hydrophilic surface: 154.331
 
 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.