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ASINEX-ZINC00860668

MMsINC code: MMs00196935

Type: Neutral
Formula: C15H13ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCSC2c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C15H13ClN2O4S2/c16-12-4-6-14(7-5-12)24(21,22)17-8-9-23-15(17)11-2-1-3-13(10-11)18(19)20/h1-7,10,15H,8-9H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.7181 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: 0.179768  Sterimol/B1: 2.13976  Sterimol/B2: 5.51175  Sterimol/B3: 5.66905
  Sterimol/B4: 6.74835  Sterimol/L: 12.3243 
 
 Surface and Volume Properties
  Accessible surface: 519.503  Positive charged surface: 205.671  Negative charged surface: 313.831  Volume: 305
  Hydrophobic surface: 341.345  Hydrophilic surface: 178.158
 
 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.