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OTAVA-ZINC00628553

 MMsINC code: MMs02555504
Type: Neutral
Formula: C26H21N3O5S
SMILES:   S(=O)(=O)(N(C(=O)c1cccnc1)c1ccc(OC)cc1)c1c2c3c(ccc2)C(=O)N(c
3cc1)CC
InChI:   InChI=1/C26H21N3O5S/c1-3-28-22-13-14-23(20-7-4-8-21(24(20)22)26(28)31)35(32,33)29(18-9-11-19(34-2)12-10-18)25(30)17-6-5-15-27-16-17/h4-16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.536 g/mol  logS: -6.51166  SlogP: 4.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160408  Sterimol/B1: 4.12093  Sterimol/B2: 5.2903  Sterimol/B3: 5.53599
  Sterimol/B4: 6.79513  Sterimol/L: 16.9468 
 
 Surface and Volume Properties
  Accessible surface: 689.996  Positive charged surface: 426.862  Negative charged surface: 256.468  Volume: 426.5
  Hydrophobic surface: 542.583  Hydrophilic surface: 147.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.