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PUBCHEM-ZINC06182952

 MMsINC code: MMs03585237
Type: Neutral
Formula: C25H29N3O3S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCc1cccnc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C25H29N3O3S/c1-19-14-20(2)25(21(3)15-19)32(30,31)28(13-11-22-8-5-4-6-9-22)18-24(29)27-17-23-10-7-12-26-16-23/h4-10,12,14-16H,11,13,17-18H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.591 g/mol  logS: -4.605  SlogP: 3.82303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119822  Sterimol/B1: 2.22513  Sterimol/B2: 2.4266  Sterimol/B3: 6.73292
  Sterimol/B4: 11.6656  Sterimol/L: 17.8639 
 
 Surface and Volume Properties
  Accessible surface: 728.865  Positive charged surface: 463.541  Negative charged surface: 265.324  Volume: 436.625
  Hydrophobic surface: 637.807  Hydrophilic surface: 91.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.