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OTAVA-ZINC02861522

 MMsINC code: MMs02580252
Type: Neutral
Formula: C28H32N2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1)c1cc(ccc1C)C
InChI:   InChI=1/C28H32N2O3S/c1-21-8-9-22(2)27(18-21)34(32,33)29-20-25-10-12-26(13-11-25)28(31)30-16-14-24(15-17-30)19-23-6-4-3-5-7-23/h3-13,18,24,29H,14-17,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.641 g/mol  logS: -6.43682  SlogP: 5.14321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473069  Sterimol/B1: 3.43903  Sterimol/B2: 3.60638  Sterimol/B3: 4.95281
  Sterimol/B4: 5.64988  Sterimol/L: 24.3019 
 
 Surface and Volume Properties
  Accessible surface: 796.598  Positive charged surface: 473.5  Negative charged surface: 323.098  Volume: 465.5
  Hydrophobic surface: 686.369  Hydrophilic surface: 110.229
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.