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CHEMBRIDGE-ZINC02890838

 MMsINC code: MMs00736666
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S=C1NC(C(C(=O)C)=C(N1)c1ccccc1)c1cc(OCC)c(OCCCC)cc1
InChI:   InChI=1/C24H28N2O3S/c1-4-6-14-29-19-13-12-18(15-20(19)28-5-2)23-21(16(3)27)22(25-24(30)26-23)17-10-8-7-9-11-17/h7-13,15,23H,4-6,14H2,1-3H3,(H2,25,26,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -6.89745  SlogP: 4.8788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128882  Sterimol/B1: 3.02752  Sterimol/B2: 3.55092  Sterimol/B3: 7.84597
  Sterimol/B4: 9.93981  Sterimol/L: 18.003 
 
 Surface and Volume Properties
  Accessible surface: 741.294  Positive charged surface: 458.344  Negative charged surface: 282.95  Volume: 418.875
  Hydrophobic surface: 548.681  Hydrophilic surface: 192.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.