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ENAMINE-ZINC03457636

 MMsINC code: MMs01455046
Type: Tautomer
Formula: C26H31N3O3S
SMILES:   S(=O)(=O)(N(CCC(=O)NCC(N(C)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O3S/c1-21-14-16-24(17-15-21)33(31,32)29(23-12-8-5-9-13-23)19-18-26(30)27-20-25(28(2)3)22-10-6-4-7-11-22/h4-17,25H,18-20H2,1-3H3,(H,27,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.618 g/mol  logS: -5.3165  SlogP: 4.09502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483436  Sterimol/B1: 2.11356  Sterimol/B2: 3.44615  Sterimol/B3: 5.18931
  Sterimol/B4: 10.6625  Sterimol/L: 20.0986 
 
 Surface and Volume Properties
  Accessible surface: 765.747  Positive charged surface: 469.191  Negative charged surface: 296.556  Volume: 454.125
  Hydrophobic surface: 674.318  Hydrophilic surface: 91.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01455045
ENAMINE-ZINC03457636