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ENAMINE-ZINC05797845

 MMsINC code: MMs01640194
Type: Neutral
Formula: C20H19N3O3S
SMILES:   s1c2c(nc1CN1C(=O)C(NC1=O)(CC)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C20H19N3O3S/c1-3-20(13-8-10-14(26-2)11-9-13)18(24)23(19(25)22-20)12-17-21-15-6-4-5-7-16(15)27-17/h4-11H,3,12H2,1-2H3,(H,22,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.66658  SlogP: 4.2401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110488  Sterimol/B1: 2.07513  Sterimol/B2: 3.78258  Sterimol/B3: 4.02798
  Sterimol/B4: 10.7898  Sterimol/L: 14.6089 
 
 Surface and Volume Properties
  Accessible surface: 617.11  Positive charged surface: 370.108  Negative charged surface: 247.002  Volume: 347.5
  Hydrophobic surface: 494.404  Hydrophilic surface: 122.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.