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KEYORGANICS-ZINC03883176

 MMsINC code: MMs02113898
Type: Neutral
Formula: C11H12ClNO4S
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)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=40.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.739 g/mol  logS: -2.58095  SlogP: 1.5777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183779  Sterimol/B1: 3.3989  Sterimol/B2: 4.13322  Sterimol/B3: 4.19974
  Sterimol/B4: 5.4956  Sterimol/L: 11.662 
 
 Surface and Volume Properties
  Accessible surface: 434.226  Positive charged surface: 239.002  Negative charged surface: 195.223  Volume: 231.875
  Hydrophobic surface: 313.991  Hydrophilic surface: 120.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02113899
KEYORGANICS-ZINC03883176