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ENAMINE-ZINC06847562

MMsINC code: MMs01704465

Type: Neutral
Formula: C20H22N2O3S2
SMILES:   s1c(CC)c(cc1C(OCC(=O)N(C(C)c1sc2c(n1)cccc2)C)=O)C
InChI:   InChI=1/C20H22N2O3S2/c1-5-15-12(2)10-17(26-15)20(24)25-11-18(23)22(4)13(3)19-21-14-8-6-7-9-16(14)27-19/h6-10,13H,5,11H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=85.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -4.92753  SlogP: 4.70049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719081  Sterimol/B1: 2.64488  Sterimol/B2: 4.05665  Sterimol/B3: 5.55518
  Sterimol/B4: 5.79053  Sterimol/L: 19.8881 
 
 Surface and Volume Properties
  Accessible surface: 688.051  Positive charged surface: 402.089  Negative charged surface: 285.962  Volume: 372.625
  Hydrophobic surface: 550.922  Hydrophilic surface: 137.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.