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NCID-ZINC06010144

 MMsINC code: MMs02516871
Type: Neutral
Formula: C20H14Cl2N4O4S
SMILES:   Clc1cccc(Oc2ccc(S(=O)(=O)\N=C(\Nc3ccc(Cl)cc3)/NO)cc2)c1C#N
InChI:   InChI=1/C20H14Cl2N4O4S/c21-13-4-6-14(7-5-13)24-20(25-27)26-31(28,29)16-10-8-15(9-11-16)30-19-3-1-2-18(22)17(19)12-23/h1-11,27H,(H2,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.328 g/mol  logS: -7.08151  SlogP: 4.79298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421053  Sterimol/B1: 2.85594  Sterimol/B2: 4.47471  Sterimol/B3: 4.74337
  Sterimol/B4: 8.44949  Sterimol/L: 18.6848 
 
 Surface and Volume Properties
  Accessible surface: 705.113  Positive charged surface: 314.322  Negative charged surface: 390.791  Volume: 387.875
  Hydrophobic surface: 493.098  Hydrophilic surface: 212.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.