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CHEMSTAR-ZINC04065204

 MMsINC code: MMs01093523
Type: Neutral
Formula: C32H22N4O6S2
SMILES:   S(c1ccc(NC(=O)c2cc(ccc2)C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)
cc2)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C32H22N4O6S2/c37-31(33-23-4-12-27(13-5-23)43-29-16-8-25(9-17-29)35(39)40)21-2-1-3-22(20-21)32(38)34-24-6-14-28(15-7-24)44-30-18-10-26(11-19-30)36(41)42/h1-20H,(H,33,37)(H,34,38)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 622.682 g/mol  logS: -12.5958  SlogP: 8.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511207  Sterimol/B1: 2.5511  Sterimol/B2: 5.13174  Sterimol/B3: 5.44694
  Sterimol/B4: 12.3431  Sterimol/L: 22.2419 
 
 Surface and Volume Properties
  Accessible surface: 941.444  Positive charged surface: 399.042  Negative charged surface: 542.402  Volume: 543
  Hydrophobic surface: 634.992  Hydrophilic surface: 306.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.