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NIH-ZINC02499737

 MMsINC code: MMs02524091
Type: Neutral
Formula: C16H18ClNO4S2
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2sccc2)CCC(OCC)=O)cc1
InChI:   InChI=1/C16H18ClNO4S2/c1-2-22-16(19)9-10-18(12-14-4-3-11-23-14)24(20,21)15-7-5-13(17)6-8-15/h3-8,11H,2,9-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=27.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.908 g/mol  logS: -4.2246  SlogP: 3.812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838171  Sterimol/B1: 2.61132  Sterimol/B2: 4.14206  Sterimol/B3: 4.90495
  Sterimol/B4: 9.82825  Sterimol/L: 15.8003 
 
 Surface and Volume Properties
  Accessible surface: 613.862  Positive charged surface: 296.456  Negative charged surface: 317.406  Volume: 332.25
  Hydrophobic surface: 499.453  Hydrophilic surface: 114.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.