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PUBCHEM-ZINC00424580

 MMsINC code: MMs02681591
Type: Neutral
Formula: C12H8N4OS
SMILES:   S=C1Nc2ncccc2C(=O)N1c1ccncc1
InChI:   InChI=1/C12H8N4OS/c17-11-9-2-1-5-14-10(9)15-12(18)16(11)8-3-6-13-7-4-8/h1-7H,(H,14,15,18)

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Potential Energy
Epot(MMFF94)=58.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.289 g/mol  logS: -2.68571  SlogP: 1.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942269  Sterimol/B1: 2.92135  Sterimol/B2: 3.62839  Sterimol/B3: 3.62915
  Sterimol/B4: 6.17733  Sterimol/L: 13.3766 
 
 Surface and Volume Properties
  Accessible surface: 429.965  Positive charged surface: 268.335  Negative charged surface: 161.63  Volume: 223.125
  Hydrophobic surface: 273.843  Hydrophilic surface: 156.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.