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MAYBRIDGE-ZINC04322630

 MMsINC code: MMs02165645
Type: Neutral
Formula: C13H6ClF3N2O4S
SMILES:   Clc1ccc(Sc2c([N+](=O)[O-])cc(cc2[N+](=O)[O-])C(F)(F)F)cc1
InChI:   InChI=1/C13H6ClF3N2O4S/c14-8-1-3-9(4-2-8)24-12-10(18(20)21)5-7(13(15,16)17)6-11(12)19(22)23/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.714 g/mol  logS: -7.60144  SlogP: 5.6379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183114  Sterimol/B1: 3.20495  Sterimol/B2: 5.34642  Sterimol/B3: 5.35184
  Sterimol/B4: 5.67789  Sterimol/L: 14.06 
 
 Surface and Volume Properties
  Accessible surface: 506.208  Positive charged surface: 110.952  Negative charged surface: 395.256  Volume: 265.625
  Hydrophobic surface: 249.668  Hydrophilic surface: 256.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.