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ENAMINE-ZINC02646173

 MMsINC code: MMs01272310
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2c(nc1-c1ccccc1C(OCC(=O)NC(C(C)C)C)=O)cccc2
InChI:   InChI=1/C21H22N2O3S/c1-13(2)14(3)22-19(24)12-26-21(25)16-9-5-4-8-15(16)20-23-17-10-6-7-11-18(17)27-20/h4-11,13-14H,12H2,1-3H3,(H,22,24)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.36791  SlogP: 4.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377454  Sterimol/B1: 3.095  Sterimol/B2: 4.08167  Sterimol/B3: 4.39043
  Sterimol/B4: 9.05343  Sterimol/L: 16.992 
 
 Surface and Volume Properties
  Accessible surface: 670.637  Positive charged surface: 397.288  Negative charged surface: 273.35  Volume: 365.75
  Hydrophobic surface: 538.805  Hydrophilic surface: 131.832
 
 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.