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PUBCHEM-ZINC02013026

 MMsINC code: MMs02850307
Type: Neutral
Formula: C14H14ClNO5S2
SMILES:   Clc1ccc(S(=O)(=O)NCCc2sc(OCC(O)=O)cc2)cc1
InChI:   InChI=1/C14H14ClNO5S2/c15-10-1-4-12(5-2-10)23(19,20)16-8-7-11-3-6-14(22-11)21-9-13(17)18/h1-6,16H,7-9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=28.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.853 g/mol  logS: -3.95067  SlogP: 2.38587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708034  Sterimol/B1: 2.6215  Sterimol/B2: 4.38563  Sterimol/B3: 5.60693
  Sterimol/B4: 5.86779  Sterimol/L: 15.6636 
 
 Surface and Volume Properties
  Accessible surface: 594.992  Positive charged surface: 283.35  Negative charged surface: 311.642  Volume: 305.5
  Hydrophobic surface: 401.991  Hydrophilic surface: 193.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02850308
PUBCHEM-ZINC02013026