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OTAVA-ZINC02954876

 MMsINC code: MMs02581845
Type: Neutral
Formula: C29H29N3O5S2
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc(S(=O)(=O)Nc2c(cc(cc2C)C)C)c2
NC(=O)c3c2c1ccc3
InChI:   InChI=1/C29H29N3O5S2/c1-15-10-17(3)26(18(4)11-15)31-38(34,35)23-14-24(28-25-21(23)8-7-9-22(25)29(33)30-28)39(36,37)32-27-19(5)12-16(2)13-20(27)6/h7-14,31-32H,1-6H3,(H,30,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.699 g/mol  logS: -8.50065  SlogP: 5.85762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165423  Sterimol/B1: 2.33013  Sterimol/B2: 2.86412  Sterimol/B3: 6.92966
  Sterimol/B4: 9.30207  Sterimol/L: 17.5464 
 
 Surface and Volume Properties
  Accessible surface: 742.464  Positive charged surface: 418.877  Negative charged surface: 322.49  Volume: 500.875
  Hydrophobic surface: 576.531  Hydrophilic surface: 165.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.