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CHEMDIV-ZINC01600137

 MMsINC code: MMs00867391
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(=O)(=O)(N(CCC#N)CCC#N)c1ccccc1
InChI:   InChI=1/C12H13N3O2S/c13-8-4-10-15(11-5-9-14)18(16,17)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2

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Potential Energy
Epot(MMFF94)=21.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -1.81702  SlogP: 1.50467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155991  Sterimol/B1: 2.70531  Sterimol/B2: 3.82601  Sterimol/B3: 4.94403
  Sterimol/B4: 7.43943  Sterimol/L: 12.9527 
 
 Surface and Volume Properties
  Accessible surface: 473.577  Positive charged surface: 247.897  Negative charged surface: 225.68  Volume: 244.375
  Hydrophobic surface: 260.904  Hydrophilic surface: 212.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.