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ASINEX-ZINC00091626

 MMsINC code: MMs00073426
Type: Neutral
Formula: C15H19NO4S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C15H19NO4S/c1-19-15(18)12-9-5-2-3-7-11(9)21-14(12)16-13(17)10-6-4-8-20-10/h10H,2-8H2,1H3,(H,16,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -3.71754  SlogP: 2.53094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489487  Sterimol/B1: 2.08211  Sterimol/B2: 2.54013  Sterimol/B3: 3.56676
  Sterimol/B4: 9.1344  Sterimol/L: 15.1581 
 
 Surface and Volume Properties
  Accessible surface: 541.954  Positive charged surface: 401.193  Negative charged surface: 140.762  Volume: 282
  Hydrophobic surface: 464.422  Hydrophilic surface: 77.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.