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CHEMDIV-ZINC01795988

 MMsINC code: MMs00868452
Type: Ionized
Formula: C17H17ClNO5S-
SMILES:   Clc1ccccc1Oc1ccc(S(=O)(=O)NCCCCC(=O)[O-])cc1
InChI:   InChI=1/C17H18ClNO5S/c18-15-5-1-2-6-16(15)24-13-8-10-14(11-9-13)25(22,23)19-12-4-3-7-17(20)21/h1-2,5-6,8-11,19H,3-4,7,12H2,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=27.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.844 g/mol  logS: -4.28161  SlogP: 2.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563417  Sterimol/B1: 3.29839  Sterimol/B2: 4.86667  Sterimol/B3: 5.35582
  Sterimol/B4: 5.86874  Sterimol/L: 17.5357 
 
 Surface and Volume Properties
  Accessible surface: 633.556  Positive charged surface: 303.93  Negative charged surface: 329.627  Volume: 332.625
  Hydrophobic surface: 448.477  Hydrophilic surface: 185.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00868451
CHEMDIV-ZINC01795988