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ENAMINE-ZINC03457631

 MMsINC code: MMs01455042
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.414 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: 0.0565443  Sterimol/B1: 2.12766  Sterimol/B2: 2.87853  Sterimol/B3: 5.54975
  Sterimol/B4: 10.4142  Sterimol/L: 20.3857 
 
 Surface and Volume Properties
  Accessible surface: 773.123  Positive charged surface: 477.921  Negative charged surface: 295.201  Volume: 452.75
  Hydrophobic surface: 682.789  Hydrophilic surface: 90.334
 
 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:


MMs01455041
ENAMINE-ZINC03457631