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ASINEX-ZINC00102302

 MMsINC code: MMs00075232
Type: Neutral
Formula: C14H15NO4S
SMILES:   s1c2c(cccc2OC)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C14H15NO4S/c1-4-19-14(17)11-9-6-5-7-10(18-3)12(9)20-13(11)15-8(2)16/h5-7H,4H2,1-3H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -4.16534  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499387  Sterimol/B1: 2.10498  Sterimol/B2: 2.1398  Sterimol/B3: 4.74719
  Sterimol/B4: 9.26649  Sterimol/L: 13.8829 
 
 Surface and Volume Properties
  Accessible surface: 532.539  Positive charged surface: 334.592  Negative charged surface: 192.478  Volume: 264.125
  Hydrophobic surface: 426.756  Hydrophilic surface: 105.783
 
 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.