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CHEMBRIDGE-ZINC02454604

 MMsINC code: MMs00709398
Type: Neutral
Formula: C21H19N3O7S2
SMILES:   S1\C(=C/c2cc(OC)c(OC)cc2)\C(=O)N(CCC(=O)Nc2cc([N+](=O)[O-])c
cc2O)C1=S
InChI:   InChI=1/C21H19N3O7S2/c1-30-16-6-3-12(9-17(16)31-2)10-18-20(27)23(21(32)33-18)8-7-19(26)22-14-11-13(24(28)29)4-5-15(14)25/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,26)/b18-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.529 g/mol  logS: -6.64534  SlogP: 3.5476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463374  Sterimol/B1: 4.03054  Sterimol/B2: 4.34876  Sterimol/B3: 5.42552
  Sterimol/B4: 7.4862  Sterimol/L: 22.4161 
 
 Surface and Volume Properties
  Accessible surface: 748.95  Positive charged surface: 419.83  Negative charged surface: 329.12  Volume: 410.375
  Hydrophobic surface: 439.182  Hydrophilic surface: 309.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.