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IBS-ZINC00503663

 MMsINC code: MMs01742089
Type: Neutral
Formula: C16H14N4O2S
SMILES:   S=C(Nc1c2c(ccc1)C(=O)NNC2=O)NCc1ccccc1
InChI:   InChI=1/C16H14N4O2S/c21-14-11-7-4-8-12(13(11)15(22)20-19-14)18-16(23)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,19,21)(H,20,22)(H2,17,18,23)

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Potential Energy
Epot(MMFF94)=96.7895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -4.96575  SlogP: 1.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332013  Sterimol/B1: 2.80356  Sterimol/B2: 4.0287  Sterimol/B3: 4.34118
  Sterimol/B4: 5.79999  Sterimol/L: 17.1887 
 
 Surface and Volume Properties
  Accessible surface: 549.834  Positive charged surface: 308.278  Negative charged surface: 241.556  Volume: 291.875
  Hydrophobic surface: 318.267  Hydrophilic surface: 231.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.