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ENAMINE-ZINC00237581

 MMsINC code: MMs01227305
Type: Neutral
Formula: C13H12N4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1N)-c1occc1
InChI:   InChI=1/C13H12N4OS/c14-17-12(11-7-4-8-18-11)15-16-13(17)19-9-10-5-2-1-3-6-10/h1-8H,9,14H2

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Potential Energy
Epot(MMFF94)=48.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -5.60746  SlogP: 2.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422605  Sterimol/B1: 3.46213  Sterimol/B2: 3.49394  Sterimol/B3: 3.73837
  Sterimol/B4: 4.04724  Sterimol/L: 17.5319 
 
 Surface and Volume Properties
  Accessible surface: 506.062  Positive charged surface: 263.712  Negative charged surface: 242.35  Volume: 249.625
  Hydrophobic surface: 369.434  Hydrophilic surface: 136.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.