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ENAMINE-ZINC03349247

 MMsINC code: MMs01388474
Type: Neutral
Formula: C25H28N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1c(n(nc1C)Cc1ccccc1)C)c1cc2OCCOc2c
c1
InChI:   InChI=1/C25H28N4O5S/c1-18-24(19(2)29(26-18)17-20-6-4-3-5-7-20)25(30)27-10-12-28(13-11-27)35(31,32)21-8-9-22-23(16-21)34-15-14-33-22/h3-9,16H,10-15,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=116.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.588 g/mol  logS: -4.25609  SlogP: 2.73254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703613  Sterimol/B1: 2.01073  Sterimol/B2: 4.2542  Sterimol/B3: 4.33146
  Sterimol/B4: 9.18703  Sterimol/L: 20.7735 
 
 Surface and Volume Properties
  Accessible surface: 762.415  Positive charged surface: 490.791  Negative charged surface: 271.624  Volume: 450.375
  Hydrophobic surface: 638.575  Hydrophilic surface: 123.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.