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ENAMINE-ZINC03373515

 MMsINC code: MMs01403052
Type: Neutral
Formula: C21H21N3O3S
SMILES:   s1c2nc(nc(O)c2c(C)c1C)COC(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H21N3O3S/c1-12-13(2)28-21-19(12)20(26)23-17(24-21)11-27-18(25)9-5-6-14-10-22-16-8-4-3-7-15(14)16/h3-4,7-8,10,22H,5-6,9,11H2,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=64.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.39235  SlogP: 4.82751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022355  Sterimol/B1: 2.83043  Sterimol/B2: 3.49916  Sterimol/B3: 4.25812
  Sterimol/B4: 5.96898  Sterimol/L: 21.8931 
 
 Surface and Volume Properties
  Accessible surface: 691.809  Positive charged surface: 408.93  Negative charged surface: 273.336  Volume: 368.75
  Hydrophobic surface: 502.983  Hydrophilic surface: 188.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.