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ASINEX-ZINC04325588

 MMsINC code: MMs00326066
Type: Neutral
Formula: C12H12N2O3S2
SMILES:   s1ccnc1NC(=O)CCS(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H12N2O3S2/c15-11(14-12-13-7-8-18-12)6-9-19(16,17)10-4-2-1-3-5-10/h1-5,7-8H,6,9H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=36.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -2.87529  SlogP: 1.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566751  Sterimol/B1: 2.83446  Sterimol/B2: 3.61713  Sterimol/B3: 3.61908
  Sterimol/B4: 5.31541  Sterimol/L: 16.8559 
 
 Surface and Volume Properties
  Accessible surface: 505.336  Positive charged surface: 265.843  Negative charged surface: 239.493  Volume: 254.375
  Hydrophobic surface: 373.717  Hydrophilic surface: 131.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.