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OTAVA-ZINC01099135

 MMsINC code: MMs02559020
Type: Neutral
Formula: C25H21N3O5S2
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1cc(S(=O)(=O)N(C)c2ccccc2)c2NC(=O)c3
c2c1ccc3
InChI:   InChI=1/C25H21N3O5S2/c1-27(17-10-5-3-6-11-17)34(30,31)21-16-22(35(32,33)28(2)18-12-7-4-8-13-18)24-23-19(21)14-9-15-20(23)25(29)26-24/h3-16H,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.591 g/mol  logS: -7.06209  SlogP: 4.0557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133166  Sterimol/B1: 3.1557  Sterimol/B2: 4.69728  Sterimol/B3: 6.89332
  Sterimol/B4: 6.98826  Sterimol/L: 13.5237 
 
 Surface and Volume Properties
  Accessible surface: 638.185  Positive charged surface: 308.638  Negative charged surface: 320.709  Volume: 431.25
  Hydrophobic surface: 472.517  Hydrophilic surface: 165.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.