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NCID-ZINC05395375

 MMsINC code: MMs02458620
Type: Neutral
Formula: C16H9Cl2N3O6S
SMILES:   Clc1cc(S(=O)(=O)Nc2c3c(cccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])
ccc1Cl
InChI:   InChI=1/C16H9Cl2N3O6S/c17-12-6-5-9(7-13(12)18)28(26,27)19-16-11-4-2-1-3-10(11)14(20(22)23)8-15(16)21(24)25/h1-8,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.235 g/mol  logS: -7.97364  SlogP: 4.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209044  Sterimol/B1: 3.51311  Sterimol/B2: 4.2875  Sterimol/B3: 5.32053
  Sterimol/B4: 6.96056  Sterimol/L: 13.6464 
 
 Surface and Volume Properties
  Accessible surface: 553.81  Positive charged surface: 158.369  Negative charged surface: 390.445  Volume: 324.5
  Hydrophobic surface: 357.089  Hydrophilic surface: 196.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.