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ASINEX-ZINC00378911

 MMsINC code: MMs00126768
Type: Neutral
Formula: C12H10N2O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)CC#N
InChI:   InChI=1/C12H10N2O2S2/c13-8-7-10-3-5-11(6-4-10)14-18(15,16)12-2-1-9-17-12/h1-6,9,14H,7H2

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Potential Energy
Epot(MMFF94)=40.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.356 g/mol  logS: -3.42413  SlogP: 2.61495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127564  Sterimol/B1: 2.3801  Sterimol/B2: 2.63344  Sterimol/B3: 4.19727
  Sterimol/B4: 6.49536  Sterimol/L: 13.9294 
 
 Surface and Volume Properties
  Accessible surface: 468.358  Positive charged surface: 223.079  Negative charged surface: 245.279  Volume: 238.75
  Hydrophobic surface: 304.797  Hydrophilic surface: 163.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.