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ASINEX-ZINC00145861

 MMsINC code: MMs00082362
Type: Neutral
Formula: C13H17NO3S
SMILES:   s1cccc1C(OCC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C13H17NO3S/c15-12(14-10-5-2-1-3-6-10)9-17-13(16)11-7-4-8-18-11/h4,7-8,10H,1-3,5-6,9H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -3.21699  SlogP: 2.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347612  Sterimol/B1: 3.2119  Sterimol/B2: 3.35721  Sterimol/B3: 3.48853
  Sterimol/B4: 4.1491  Sterimol/L: 17.2343 
 
 Surface and Volume Properties
  Accessible surface: 510.792  Positive charged surface: 312.099  Negative charged surface: 198.693  Volume: 251.375
  Hydrophobic surface: 425.233  Hydrophilic surface: 85.559
 
 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.