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ENAMINE-ZINC03229067

 MMsINC code: MMs01318013
Type: Neutral
Formula: C26H29N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)N1CCN(CC1)c1ccccc1OCC)cccc2
InChI:   InChI=1/C26H29N3O4S2/c1-2-33-24-11-6-5-10-22(24)27-13-15-28(16-14-27)26(30)23-18-20-8-3-4-9-21(20)19-29(23)35(31,32)25-12-7-17-34-25/h3-12,17,23H,2,13-16,18-19H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=218.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.667 g/mol  logS: -5.52998  SlogP: 3.87757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118768  Sterimol/B1: 2.30377  Sterimol/B2: 2.99149  Sterimol/B3: 7.4102
  Sterimol/B4: 8.17583  Sterimol/L: 17.6183 
 
 Surface and Volume Properties
  Accessible surface: 780.491  Positive charged surface: 487.665  Negative charged surface: 292.826  Volume: 465.625
  Hydrophobic surface: 692.92  Hydrophilic surface: 87.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.