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ASINEX-ZINC01781307

 MMsINC code: MMs00257268
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCCCC)=O)C
InChI:   InChI=1/C12H17NO4S/c1-3-4-9-17-12(14)10-5-7-11(8-6-10)13-18(2,15)16/h5-8,13H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.64879  SlogP: 2.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422994  Sterimol/B1: 3.09447  Sterimol/B2: 3.43296  Sterimol/B3: 3.616
  Sterimol/B4: 5.23246  Sterimol/L: 17.4571 
 
 Surface and Volume Properties
  Accessible surface: 516.838  Positive charged surface: 322.911  Negative charged surface: 193.927  Volume: 251.25
  Hydrophobic surface: 363.88  Hydrophilic surface: 152.958
 
 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.