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PUBCHEM-ZINC06160811

 MMsINC code: MMs03572077
Type: Neutral
Formula: C14H15N5O2S
SMILES:   S=C(NC(=O)Cc1ccccc1)NNC(=O)c1n[nH]c(c1)C
InChI:   InChI=1/C14H15N5O2S/c1-9-7-11(17-16-9)13(21)18-19-14(22)15-12(20)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17)(H,18,21)(H2,15,19,20,22)

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Potential Energy
Epot(MMFF94)=101.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.373 g/mol  logS: -3.82914  SlogP: 0.59629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310576  Sterimol/B1: 2.58772  Sterimol/B2: 3.61622  Sterimol/B3: 3.61944
  Sterimol/B4: 7.15209  Sterimol/L: 19.0346 
 
 Surface and Volume Properties
  Accessible surface: 577.067  Positive charged surface: 315.964  Negative charged surface: 261.104  Volume: 285.25
  Hydrophobic surface: 341.598  Hydrophilic surface: 235.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.