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ENAMINE-ZINC03296186

 MMsINC code: MMs01355993
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)COC(=O)c1ccc(cc1C)C
InChI:   InChI=1/C20H22N2O4S/c1-11-7-8-13(12(2)9-11)20(25)26-10-16(23)22-19-17(18(21)24)14-5-3-4-6-15(14)27-19/h7-9H,3-6,10H2,1-2H3,(H2,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=92.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -6.01682  SlogP: 3.13808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141032  Sterimol/B1: 2.49527  Sterimol/B2: 3.02636  Sterimol/B3: 3.20273
  Sterimol/B4: 7.58953  Sterimol/L: 20.1432 
 
 Surface and Volume Properties
  Accessible surface: 664.286  Positive charged surface: 435.228  Negative charged surface: 229.058  Volume: 356.5
  Hydrophobic surface: 501.741  Hydrophilic surface: 162.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.