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CHEMBLOCK-ZINC01060320

 MMsINC code: MMs00511819
Type: Neutral
Formula: C15H10ClF3N2O3S
SMILES:   Clc1ccccc1NC(=O)CSc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C15H10ClF3N2O3S/c16-10-3-1-2-4-11(10)20-14(22)8-25-13-6-5-9(15(17,18)19)7-12(13)21(23)24/h1-7H,8H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=124.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.769 g/mol  logS: -6.98378  SlogP: 5.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118572  Sterimol/B1: 2.27595  Sterimol/B2: 3.42687  Sterimol/B3: 4.07498
  Sterimol/B4: 6.19411  Sterimol/L: 17.7606 
 
 Surface and Volume Properties
  Accessible surface: 565.767  Positive charged surface: 191.335  Negative charged surface: 374.431  Volume: 294.875
  Hydrophobic surface: 334.802  Hydrophilic surface: 230.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.