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ASINEX-ZINC00149458

 MMsINC code: MMs00082738
Type: Neutral
Formula: C12H17NO3S
SMILES:   s1c(NC(=O)CC)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C12H17NO3S/c1-4-8-7-9(12(15)16-6-3)11(17-8)13-10(14)5-2/h7H,4-6H2,1-3H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.98521  SlogP: 2.83567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409906  Sterimol/B1: 2.05491  Sterimol/B2: 2.50005  Sterimol/B3: 3.42787
  Sterimol/B4: 9.57146  Sterimol/L: 14.2795 
 
 Surface and Volume Properties
  Accessible surface: 512.688  Positive charged surface: 353.911  Negative charged surface: 158.777  Volume: 246.25
  Hydrophobic surface: 376.79  Hydrophilic surface: 135.898
 
 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.