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MAYBRIDGE-ZINC01034295

 MMsINC code: MMs02150713
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1c(nc(C)c1C(=O)Nc1ccc(N2CCCCC2)cc1)-c1cc2OCCc2cc1
InChI:   InChI=1/C24H25N3O2S/c1-16-22(30-24(25-16)18-6-5-17-11-14-29-21(17)15-18)23(28)26-19-7-9-20(10-8-19)27-12-3-2-4-13-27/h5-10,15H,2-4,11-14H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=142.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.29228  SlogP: 5.29599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137876  Sterimol/B1: 2.17374  Sterimol/B2: 2.96971  Sterimol/B3: 3.58002
  Sterimol/B4: 8.51145  Sterimol/L: 22.7451 
 
 Surface and Volume Properties
  Accessible surface: 711.899  Positive charged surface: 480.511  Negative charged surface: 231.388  Volume: 397
  Hydrophobic surface: 641.161  Hydrophilic surface: 70.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.