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CHEMBRIDGE-ZINC04548173

 MMsINC code: MMs00771221
Type: Neutral
Formula: C15H11Cl2N3O4S
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C15H11Cl2N3O4S/c1-24-13-7-9(20(22)23)3-5-12(13)18-15(25)19-14(21)10-4-2-8(16)6-11(10)17/h2-7H,1H3,(H2,18,19,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.242 g/mol  logS: -7.12755  SlogP: 4.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252075  Sterimol/B1: 2.49385  Sterimol/B2: 2.94434  Sterimol/B3: 3.4638
  Sterimol/B4: 7.47649  Sterimol/L: 19.0329 
 
 Surface and Volume Properties
  Accessible surface: 596.315  Positive charged surface: 251.7  Negative charged surface: 344.614  Volume: 312.875
  Hydrophobic surface: 409.071  Hydrophilic surface: 187.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.