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ENAMINE-ZINC03312598

 MMsINC code: MMs01364892
Type: Neutral
Formula: C17H23NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C17H23NO4S/c1-12-5-3-6-13(2)18(12)16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.44 g/mol  logS: -3.14362  SlogP: 3.0437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0399349  Sterimol/B1: 2.08282  Sterimol/B2: 3.18932  Sterimol/B3: 3.89217
  Sterimol/B4: 7.01156  Sterimol/L: 18.6413 
 
 Surface and Volume Properties
  Accessible surface: 597.873  Positive charged surface: 368.658  Negative charged surface: 229.215  Volume: 316
  Hydrophobic surface: 469.273  Hydrophilic surface: 128.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.