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CHEMDIV-ZINC02960159

 MMsINC code: MMs00898615
Type: Neutral
Formula: C24H30N4O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)N1CCN(CC1)c1ccc(OC)cc1)(C)
C
InChI:   InChI=1/C24H30N4O4S/c1-24(2,16-22-25-20-6-4-5-7-21(20)33(30,31)26-22)17-23(29)28-14-12-27(13-15-28)18-8-10-19(32-3)11-9-18/h4-11H,12-17H2,1-3H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=166.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.594 g/mol  logS: -5.06679  SlogP: 3.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554025  Sterimol/B1: 2.75182  Sterimol/B2: 4.28067  Sterimol/B3: 5.09611
  Sterimol/B4: 6.61156  Sterimol/L: 22.6728 
 
 Surface and Volume Properties
  Accessible surface: 734.578  Positive charged surface: 482.063  Negative charged surface: 252.514  Volume: 434.375
  Hydrophobic surface: 570.086  Hydrophilic surface: 164.492
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.