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NCID-ZINC04362868

 MMsINC code: MMs02384031
Type: Neutral
Formula: C14H11Cl2NO4S
SMILES:   Clc1cc(ccc1Cl)CS(=O)(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H11Cl2NO4S/c15-12-6-1-9(7-13(12)16)8-22(20,21)17-11-4-2-10(3-5-11)14(18)19/h1-7,17H,8H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.217 g/mol  logS: -4.42874  SlogP: 3.8999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990965  Sterimol/B1: 2.62565  Sterimol/B2: 4.36664  Sterimol/B3: 4.6632
  Sterimol/B4: 4.87054  Sterimol/L: 16.1026 
 
 Surface and Volume Properties
  Accessible surface: 546.506  Positive charged surface: 229.41  Negative charged surface: 317.096  Volume: 285
  Hydrophobic surface: 372.141  Hydrophilic surface: 174.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02384032
NCID-ZINC04362868