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PUBCHEM-ZINC00424533

 MMsINC code: MMs02681543
Type: Neutral
Formula: C13H10N4OS
SMILES:   S=C1Nc2ncccc2C(=O)N1Cc1cccnc1
InChI:   InChI=1/C13H10N4OS/c18-12-10-4-2-6-15-11(10)16-13(19)17(12)8-9-3-1-5-14-7-9/h1-7H,8H2,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=40.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.316 g/mol  logS: -2.62975  SlogP: 2.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120538  Sterimol/B1: 2.47601  Sterimol/B2: 4.17487  Sterimol/B3: 4.91973
  Sterimol/B4: 4.93455  Sterimol/L: 13.2321 
 
 Surface and Volume Properties
  Accessible surface: 446.172  Positive charged surface: 280.422  Negative charged surface: 165.75  Volume: 237.25
  Hydrophobic surface: 289.907  Hydrophilic surface: 156.265
 
 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.