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ENAMINE-ZINC00952946

 MMsINC code: MMs01236670
Type: Neutral
Formula: C19H21NO4S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C19H21NO4S/c1-3-23-19(22)16-14(13-8-6-12(2)7-9-13)11-25-18(16)20-17(21)15-5-4-10-24-15/h6-9,11,15H,3-5,10H2,1-2H3,(H,20,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=91.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.446 g/mol  logS: -5.85624  SlogP: 4.01772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527446  Sterimol/B1: 2.49816  Sterimol/B2: 2.62819  Sterimol/B3: 4.51579
  Sterimol/B4: 9.11633  Sterimol/L: 18.1658 
 
 Surface and Volume Properties
  Accessible surface: 638.48  Positive charged surface: 402.706  Negative charged surface: 235.774  Volume: 339.75
  Hydrophobic surface: 543.901  Hydrophilic surface: 94.579
 
 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.