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ENAMINE-ZINC02631276

 MMsINC code: MMs01262414
Type: Neutral
Formula: C27H28N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1c(n(nc1C)-c1ccc(cc1)C)C)c1ccc(OC)cc1)c1
ccccc1
InChI:   InChI=1/C27H28N4O4S/c1-19-10-12-23(13-11-19)31-21(3)27(20(2)29-31)28-26(32)18-30(22-14-16-24(35-4)17-15-22)36(33,34)25-8-6-5-7-9-25/h5-17H,18H2,1-4H3,(H,28,32)

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Potential Energy
Epot(MMFF94)=165.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.611 g/mol  logS: -6.42372  SlogP: 4.64016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11386  Sterimol/B1: 3.36833  Sterimol/B2: 4.74711  Sterimol/B3: 5.63537
  Sterimol/B4: 6.05025  Sterimol/L: 20.6701 
 
 Surface and Volume Properties
  Accessible surface: 772.897  Positive charged surface: 457.356  Negative charged surface: 315.541  Volume: 470.875
  Hydrophobic surface: 670.183  Hydrophilic surface: 102.714
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.