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PUBCHEM-ZINC02963007

 MMsINC code: MMs02968050
Type: Ionized
Formula: C16H9ClNO5S-
SMILES:   Clc1cc(ccc1C(=O)[O-])-c1oc(cc1)\C=C/1\SC(=O)N(C)C\1=O
InChI:   InChI=1/C16H10ClNO5S/c1-18-14(19)13(24-16(18)22)7-9-3-5-12(23-9)8-2-4-10(15(20)21)11(17)6-8/h2-7H,1H3,(H,20,21)/p-1/b13-7-

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Potential Energy
Epot(MMFF94)=21.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.769 g/mol  logS: -6.09556  SlogP: 2.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0052137  Sterimol/B1: 2.58094  Sterimol/B2: 2.68182  Sterimol/B3: 3.6682
  Sterimol/B4: 6.74362  Sterimol/L: 16.8747 
 
 Surface and Volume Properties
  Accessible surface: 561.803  Positive charged surface: 237.56  Negative charged surface: 324.243  Volume: 296.5
  Hydrophobic surface: 359.714  Hydrophilic surface: 202.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02968049
PUBCHEM-ZINC02963007