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MAYBRIDGE-ZINC02153112

 MMsINC code: MMs02158876
Type: Neutral
Formula: C16H9ClF3NO2S2
SMILES:   Clc1cc2c(scc2CSc2ccc(cc2[N+](=O)[O-])C(F)(F)F)cc1
InChI:   InChI=1/C16H9ClF3NO2S2/c17-11-2-4-14-12(6-11)9(7-24-14)8-25-15-3-1-10(16(18,19)20)5-13(15)21(22)23/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.832 g/mol  logS: -8.25568  SlogP: 7.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112567  Sterimol/B1: 2.49254  Sterimol/B2: 5.02561  Sterimol/B3: 5.34984
  Sterimol/B4: 6.63527  Sterimol/L: 16.1742 
 
 Surface and Volume Properties
  Accessible surface: 570.173  Positive charged surface: 154.809  Negative charged surface: 410.584  Volume: 304
  Hydrophobic surface: 374.024  Hydrophilic surface: 196.149
 
 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.