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NCID-ZINC01569098

 MMsINC code: MMs02229787
Type: Neutral
Formula: C29H32N4O2S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(NC(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2
)cc1
InChI:   InChI=1/C29H32N4O2S/c1-32(2)26-16-10-22(11-17-26)29(23-12-18-27(19-13-23)33(3)4)30-24-14-20-28(21-15-24)36(34,35)31-25-8-6-5-7-9-25/h5-21,29-31H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.667 g/mol  logS: -6.2338  SlogP: 5.9164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104508  Sterimol/B1: 2.5284  Sterimol/B2: 2.72637  Sterimol/B3: 5.03195
  Sterimol/B4: 13.2363  Sterimol/L: 17.0588 
 
 Surface and Volume Properties
  Accessible surface: 828.354  Positive charged surface: 558.303  Negative charged surface: 270.051  Volume: 493
  Hydrophobic surface: 741.074  Hydrophilic surface: 87.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.