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IBS-ZINC02323988

 MMsINC code: MMs01832362
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S1\C(=C/c2ccc(OCCCC)cc2)\C(=O)N=C1N1CC(OC(C1)C)C
InChI:   InChI=1/C20H26N2O3S/c1-4-5-10-24-17-8-6-16(7-9-17)11-18-19(23)21-20(26-18)22-12-14(2)25-15(3)13-22/h6-9,11,14-15H,4-5,10,12-13H2,1-3H3/b18-11-/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -5.11992  SlogP: 3.945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322335  Sterimol/B1: 3.24905  Sterimol/B2: 3.50137  Sterimol/B3: 3.5924
  Sterimol/B4: 8.62678  Sterimol/L: 18.897 
 
 Surface and Volume Properties
  Accessible surface: 679.01  Positive charged surface: 461.552  Negative charged surface: 217.458  Volume: 367.25
  Hydrophobic surface: 502.249  Hydrophilic surface: 176.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.