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MAYBRIDGE-ZINC01047365

 MMsINC code: MMs02156923
Type: Neutral
Formula: C15H13Cl2NO4S
SMILES:   Clc1cc([N+](=O)[O-])ccc1CS(=O)(=O)c1cc(C)c(Cl)cc1C
InChI:   InChI=1/C15H13Cl2NO4S/c1-9-6-15(10(2)5-13(9)16)23(21,22)8-11-3-4-12(18(19)20)7-14(11)17/h3-7H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.244 g/mol  logS: -5.87322  SlogP: 4.75874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327044  Sterimol/B1: 2.40798  Sterimol/B2: 3.09181  Sterimol/B3: 3.47954
  Sterimol/B4: 6.85253  Sterimol/L: 17.086 
 
 Surface and Volume Properties
  Accessible surface: 537.697  Positive charged surface: 195.555  Negative charged surface: 342.141  Volume: 298.875
  Hydrophobic surface: 409.963  Hydrophilic surface: 127.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.