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KEYORGANICS-ZINC03883177

 MMsINC code: MMs02113901
Type: Ionized
Formula: C11H11ClNO4S-
SMILES:   Clc1ccccc1S(=O)(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C11H12ClNO4S/c12-8-4-1-2-6-10(8)18(16,17)13-7-3-5-9(13)11(14)15/h1-2,4,6,9H,3,5,7H2,(H,14,15)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.731 g/mol  logS: -2.8414  SlogP: 0.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185454  Sterimol/B1: 2.5542  Sterimol/B2: 3.60088  Sterimol/B3: 4.40799
  Sterimol/B4: 5.40234  Sterimol/L: 12.2456 
 
 Surface and Volume Properties
  Accessible surface: 436.615  Positive charged surface: 203.227  Negative charged surface: 233.388  Volume: 231.875
  Hydrophobic surface: 321.565  Hydrophilic surface: 115.05
 
 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:


MMs02113900
KEYORGANICS-ZINC03883177