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PUBCHEM-ZINC01165683

 MMsINC code: MMs02781626
Type: Neutral
Formula: C23H17N3O6S
SMILES:   S1\C(=C\c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N(CC(=O)Nc2cc
(ccc2)C)C1=O
InChI:   InChI=1/C23H17N3O6S/c1-14-4-2-6-16(10-14)24-21(27)13-25-22(28)20(33-23(25)29)12-18-8-9-19(32-18)15-5-3-7-17(11-15)26(30)31/h2-12H,13H2,1H3,(H,24,27)/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.47 g/mol  logS: -8.392  SlogP: 4.83822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506162  Sterimol/B1: 2.89364  Sterimol/B2: 5.52653  Sterimol/B3: 5.63851
  Sterimol/B4: 6.26498  Sterimol/L: 21.74 
 
 Surface and Volume Properties
  Accessible surface: 724.096  Positive charged surface: 343.547  Negative charged surface: 380.549  Volume: 403.125
  Hydrophobic surface: 497.601  Hydrophilic surface: 226.495
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.