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PUBCHEM-ZINC00675475

 MMsINC code: MMs02725425
Type: Neutral
Formula: C21H19N3O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c
c1
InChI:   InChI=1/C21H19N3O5S/c1-23(15-16-5-3-2-4-6-16)30(28,29)20-13-9-18(10-14-20)22-21(25)17-7-11-19(12-8-17)24(26)27/h2-14H,15H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.465 g/mol  logS: -5.82656  SlogP: 3.9342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328071  Sterimol/B1: 1.97275  Sterimol/B2: 3.32885  Sterimol/B3: 4.38344
  Sterimol/B4: 6.64935  Sterimol/L: 22.3059 
 
 Surface and Volume Properties
  Accessible surface: 667.537  Positive charged surface: 334.467  Negative charged surface: 333.07  Volume: 377.625
  Hydrophobic surface: 495.533  Hydrophilic surface: 172.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.