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ENAMINE-ZINC03550359

 MMsINC code: MMs01503191
Type: Neutral
Formula: C24H23N5O3S2
SMILES:   S(CC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C24H23N5O3S2/c30-22(18-9-11-20(12-10-18)34(31,32)28-13-5-2-6-14-28)16-33-24-21-15-27-29(23(21)25-17-26-24)19-7-3-1-4-8-19/h1,3-4,7-12,15,17H,2,5-6,13-14,16H2

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Potential Energy
Epot(MMFF94)=96.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.612 g/mol  logS: -7.15245  SlogP: 3.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253676  Sterimol/B1: 3.23552  Sterimol/B2: 3.69689  Sterimol/B3: 4.44091
  Sterimol/B4: 6.7636  Sterimol/L: 23.9191 
 
 Surface and Volume Properties
  Accessible surface: 767.876  Positive charged surface: 465.045  Negative charged surface: 296.808  Volume: 439.125
  Hydrophobic surface: 589.359  Hydrophilic surface: 178.517
 
 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.