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PUBCHEM-ZINC01124718

 MMsINC code: MMs02775117
Type: Neutral
Formula: C21H19N3O5S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C21H19N3O5S/c25-21(17-6-10-19(11-7-17)24(26)27)23-18-8-12-20(13-9-18)30(28,29)22-15-14-16-4-2-1-3-5-16/h1-13,22H,14-15H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.465 g/mol  logS: -5.81245  SlogP: 3.36807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350965  Sterimol/B1: 2.47864  Sterimol/B2: 3.53306  Sterimol/B3: 3.64233
  Sterimol/B4: 9.5672  Sterimol/L: 20.6937 
 
 Surface and Volume Properties
  Accessible surface: 692.61  Positive charged surface: 329.643  Negative charged surface: 362.967  Volume: 375.25
  Hydrophobic surface: 489.971  Hydrophilic surface: 202.639
 
 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.