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PUBCHEM-ZINC04813854

 MMsINC code: MMs03174212
Type: Neutral
Formula: C13H17ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)N)c(OC)cc1
InChI:   InChI=1/C13H17ClN2O4S/c1-20-11-5-4-10(14)7-12(11)21(18,19)16-6-2-3-9(8-16)13(15)17/h4-5,7,9H,2-3,6,8H2,1H3,(H2,15,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=28.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.808 g/mol  logS: -2.67053  SlogP: 1.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958451  Sterimol/B1: 2.4432  Sterimol/B2: 2.70774  Sterimol/B3: 4.75093
  Sterimol/B4: 8.53898  Sterimol/L: 13.8515 
 
 Surface and Volume Properties
  Accessible surface: 514.884  Positive charged surface: 298.292  Negative charged surface: 216.592  Volume: 279.125
  Hydrophobic surface: 363.675  Hydrophilic surface: 151.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.