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ENAMINE-ZINC06605465

 MMsINC code: MMs01684746
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S(CC(=O)c1[nH]ccc1)C1=NNC(=O)N1Cc1ccccc1
InChI:   InChI=1/C15H14N4O2S/c20-13(12-7-4-8-16-12)10-22-15-18-17-14(21)19(15)9-11-5-2-1-3-6-11/h1-8,16H,9-10H2,(H,17,21)

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Potential Energy
Epot(MMFF94)=42.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -3.75231  SlogP: 2.6934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533134  Sterimol/B1: 2.10966  Sterimol/B2: 2.67232  Sterimol/B3: 4.71948
  Sterimol/B4: 7.58634  Sterimol/L: 16.6198 
 
 Surface and Volume Properties
  Accessible surface: 540.581  Positive charged surface: 291.824  Negative charged surface: 248.758  Volume: 283.125
  Hydrophobic surface: 327.503  Hydrophilic surface: 213.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.