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ENAMINE-ZINC05254232

MMsINC code: MMs01601819

Type: Neutral
Formula: C17H19NO4S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1ccc(cc1)COC)C
InChI:   InChI=1/C17H19NO4S/c1-12(15-4-3-9-23-15)18-16(19)11-22-17(20)14-7-5-13(6-8-14)10-21-2/h3-9,12H,10-11H2,1-2H3,(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.95716  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340598  Sterimol/B1: 2.00008  Sterimol/B2: 2.51657  Sterimol/B3: 5.46363
  Sterimol/B4: 5.52874  Sterimol/L: 20.7249 
 
 Surface and Volume Properties
  Accessible surface: 626.2  Positive charged surface: 383.921  Negative charged surface: 242.279  Volume: 316.25
  Hydrophobic surface: 510.643  Hydrophilic surface: 115.557
 
 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.