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ENAMINE-ZINC03320238

 MMsINC code: MMs01369806
Type: Neutral
Formula: C25H25N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(ccc1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H25N3O3S/c1-17-10-11-23(18(2)14-17)28-32(30,31)21-7-5-6-19(15-21)25(29)26-13-12-20-16-27-24-9-4-3-8-22(20)24/h3-11,14-16,27-28H,12-13H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.559 g/mol  logS: -5.94651  SlogP: 4.55801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722461  Sterimol/B1: 2.28225  Sterimol/B2: 3.8212  Sterimol/B3: 4.49274
  Sterimol/B4: 9.84099  Sterimol/L: 18.1467 
 
 Surface and Volume Properties
  Accessible surface: 734.429  Positive charged surface: 415.247  Negative charged surface: 314.254  Volume: 423
  Hydrophobic surface: 576.189  Hydrophilic surface: 158.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.