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ENAMINE-ZINC03279698

 MMsINC code: MMs01347265
Type: Neutral
Formula: C26H25N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCc1ccc(OC)cc1)c1c2ncccc2ccc1)c1ccccc1
InChI:   InChI=1/C26H25N3O4S/c1-33-22-14-12-20(13-15-22)16-18-27-25(30)19-29(34(31,32)23-9-3-2-4-10-23)24-11-5-7-21-8-6-17-28-26(21)24/h2-15,17H,16,18-19H2,1H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=139.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.569 g/mol  logS: -5.76316  SlogP: 3.79757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193591  Sterimol/B1: 3.82759  Sterimol/B2: 4.56195  Sterimol/B3: 6.65227
  Sterimol/B4: 6.70315  Sterimol/L: 17.6674 
 
 Surface and Volume Properties
  Accessible surface: 734.916  Positive charged surface: 467.69  Negative charged surface: 263.463  Volume: 442.5
  Hydrophobic surface: 645.408  Hydrophilic surface: 89.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.