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OTAVA-ZINC00628556

 MMsINC code: MMs02555505
Type: Neutral
Formula: C26H21N3O5S
SMILES:   S(=O)(=O)(N(C(=O)c1ccncc1)c1ccc(OC)cc1)c1c2c3c(ccc2)C(=O)N(c
3cc1)CC
InChI:   InChI=1/C26H21N3O5S/c1-3-28-22-11-12-23(20-5-4-6-21(24(20)22)26(28)31)35(32,33)29(18-7-9-19(34-2)10-8-18)25(30)17-13-15-27-16-14-17/h4-16H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.106 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: 0.109224  Sterimol/B1: 2.61895  Sterimol/B2: 3.84095  Sterimol/B3: 4.45207
  Sterimol/B4: 11.3486  Sterimol/L: 15.6178 
 
 Surface and Volume Properties
  Accessible surface: 674.456  Positive charged surface: 419.918  Negative charged surface: 248.84  Volume: 425
  Hydrophobic surface: 520.056  Hydrophilic surface: 154.4
 
 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.