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PUBCHEM-ZINC02852051

 MMsINC code: MMs02938897
Type: Neutral
Formula: C25H20N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2C)\C(=O)N(Cc2ccccc2)
C1=S
InChI:   InChI=1/C25H20N2O4S2/c1-17-7-5-6-10-19(17)16-31-22-12-11-21(27(29)30)13-20(22)14-23-24(28)26(25(32)33-23)15-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3/b23-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.577 g/mol  logS: -9.08828  SlogP: 6.41642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143079  Sterimol/B1: 3.59262  Sterimol/B2: 5.3949  Sterimol/B3: 6.97944
  Sterimol/B4: 7.716  Sterimol/L: 16.3472 
 
 Surface and Volume Properties
  Accessible surface: 738.675  Positive charged surface: 329.909  Negative charged surface: 408.766  Volume: 427.75
  Hydrophobic surface: 533.38  Hydrophilic surface: 205.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.