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CHEMBRIDGE-ZINC00149470

 MMsINC code: MMs00592111
Type: Neutral
Formula: C13H19NO3S
SMILES:   s1c(NC(=O)CCC)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C13H19NO3S/c1-4-7-11(15)14-12-10(13(16)17-6-3)8-9(5-2)18-12/h8H,4-7H2,1-3H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.50043  SlogP: 3.22577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329398  Sterimol/B1: 2.69727  Sterimol/B2: 2.79991  Sterimol/B3: 5.16889
  Sterimol/B4: 7.33741  Sterimol/L: 15.1972 
 
 Surface and Volume Properties
  Accessible surface: 536.814  Positive charged surface: 374.676  Negative charged surface: 162.138  Volume: 260.25
  Hydrophobic surface: 401.179  Hydrophilic surface: 135.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.