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MAYBRIDGE-ZINC01036816

 MMsINC code: MMs02151915
Type: Neutral
Formula: C13H7Cl2N3O4S
SMILES:   Clc1cccc(Cl)c1CSc1oc(nn1)-c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H7Cl2N3O4S/c14-8-2-1-3-9(15)7(8)6-23-13-17-16-12(22-13)10-4-5-11(21-10)18(19)20/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.188 g/mol  logS: -8.88047  SlogP: 5.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444848  Sterimol/B1: 4.13684  Sterimol/B2: 4.51844  Sterimol/B3: 4.74258
  Sterimol/B4: 4.74808  Sterimol/L: 18.8155 
 
 Surface and Volume Properties
  Accessible surface: 564.154  Positive charged surface: 183.297  Negative charged surface: 380.857  Volume: 283
  Hydrophobic surface: 340.742  Hydrophilic surface: 223.412
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.