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PUBCHEM-ZINC02068731

 MMsINC code: MMs02868859
Type: Ionized
Formula: C27H16ClN2O4S-
SMILES:   Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C/1\S\C(=N\c2ccccc2)\N(C\1
=O)c1ccccc1
InChI:   InChI=1/C27H17ClN2O4S/c28-22-13-11-17(15-21(22)26(32)33)23-14-12-20(34-23)16-24-25(31)30(19-9-5-2-6-10-19)27(35-24)29-18-7-3-1-4-8-18/h1-16H,(H,32,33)/p-1/b24-16-,29-27+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.954 g/mol  logS: -9.83805  SlogP: 5.7721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545182  Sterimol/B1: 2.99435  Sterimol/B2: 3.54906  Sterimol/B3: 5.66535
  Sterimol/B4: 8.36869  Sterimol/L: 18.5993 
 
 Surface and Volume Properties
  Accessible surface: 739.523  Positive charged surface: 335.394  Negative charged surface: 404.129  Volume: 439.875
  Hydrophobic surface: 583.785  Hydrophilic surface: 155.738
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02868858
PUBCHEM-ZINC02068731