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ASINEX-ZINC00801381

 MMsINC code: MMs00170339
Type: Neutral
Formula: C12H15NO3S
SMILES:   s1cccc1C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C12H15NO3S/c14-11(13-9-4-1-2-5-9)8-16-12(15)10-6-3-7-17-10/h3,6-7,9H,1-2,4-5,8H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.70177  SlogP: 1.9637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039531  Sterimol/B1: 3.21148  Sterimol/B2: 3.56402  Sterimol/B3: 3.68843
  Sterimol/B4: 3.9329  Sterimol/L: 16.4933 
 
 Surface and Volume Properties
  Accessible surface: 492.812  Positive charged surface: 293.488  Negative charged surface: 199.324  Volume: 237.375
  Hydrophobic surface: 408.21  Hydrophilic surface: 84.602
 
 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.