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ASINEX-ZINC00855064

 MMsINC code: MMs00194659
Type: Neutral
Formula: C15H13ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C15H13ClN2O4S2/c16-12-3-7-14(8-4-12)24(21,22)17-9-10-23-15(17)11-1-5-13(6-2-11)18(19)20/h1-8,15H,9-10H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=55.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.864 g/mol  logS: -5.61231  SlogP: 3.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128618  Sterimol/B1: 2.99997  Sterimol/B2: 3.86835  Sterimol/B3: 5.53322
  Sterimol/B4: 6.37994  Sterimol/L: 16.4859 
 
 Surface and Volume Properties
  Accessible surface: 559.794  Positive charged surface: 224.709  Negative charged surface: 335.084  Volume: 308.625
  Hydrophobic surface: 395.361  Hydrophilic surface: 164.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.