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IBS-ZINC06764533

 MMsINC code: MMs01971953
Type: Neutral
Formula: C20H24N2O2S
SMILES:   s1c(nc(C)c1C(=O)NCCC=1CCCCC=1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H24N2O2S/c1-14-18(19(23)21-13-12-15-6-4-3-5-7-15)25-20(22-14)16-8-10-17(24-2)11-9-16/h6,8-11H,3-5,7,12-13H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -5.57034  SlogP: 4.74742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234981  Sterimol/B1: 2.10027  Sterimol/B2: 3.4597  Sterimol/B3: 3.55797
  Sterimol/B4: 8.5458  Sterimol/L: 21.3232 
 
 Surface and Volume Properties
  Accessible surface: 660.203  Positive charged surface: 456.313  Negative charged surface: 203.89  Volume: 354.25
  Hydrophobic surface: 586.642  Hydrophilic surface: 73.561
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.