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CHEMDIV-ZINC06746610

 MMsINC code: MMs01009437
Type: Ionized
Formula: C13H15ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)[O-])cc1C
InChI:   InChI=1/C13H16ClNO4S/c1-9-7-11(4-5-12(9)14)20(18,19)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=14.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.785 g/mol  logS: -2.75835  SlogP: 0.79902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297107  Sterimol/B1: 3.42197  Sterimol/B2: 4.13585  Sterimol/B3: 4.77887
  Sterimol/B4: 6.35573  Sterimol/L: 11.457 
 
 Surface and Volume Properties
  Accessible surface: 482.343  Positive charged surface: 235.232  Negative charged surface: 247.111  Volume: 267.25
  Hydrophobic surface: 336.824  Hydrophilic surface: 145.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01009436
CHEMDIV-ZINC06746610