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CHEMBRIDGE-ZINC04856114

 MMsINC code: MMs00803583
Type: Neutral
Formula: C16H24N2O3S
SMILES:   S=C(Nc1cc(OC)c(OC)c(OC)c1)N1CC(CCC1)C
InChI:   InChI=1/C16H24N2O3S/c1-11-6-5-7-18(10-11)16(22)17-12-8-13(19-2)15(21-4)14(9-12)20-3/h8-9,11H,5-7,10H2,1-4H3,(H,17,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -3.88284  SlogP: 3.1411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128346  Sterimol/B1: 4.0898  Sterimol/B2: 5.10548  Sterimol/B3: 5.5041
  Sterimol/B4: 5.68872  Sterimol/L: 15.0297 
 
 Surface and Volume Properties
  Accessible surface: 576.337  Positive charged surface: 452.902  Negative charged surface: 123.435  Volume: 317.375
  Hydrophobic surface: 459.592  Hydrophilic surface: 116.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.