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ENAMINE-ZINC05797847

 MMsINC code: MMs01640195
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-/m1/s1

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Potential Energy
Epot(MMFF94)=61.935 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: 0.0692001  Sterimol/B1: 2.30143  Sterimol/B2: 2.49001  Sterimol/B3: 5.66893
  Sterimol/B4: 5.9778  Sterimol/L: 19.305 
 
 Surface and Volume Properties
  Accessible surface: 619.46  Positive charged surface: 368.424  Negative charged surface: 251.036  Volume: 348.25
  Hydrophobic surface: 494.298  Hydrophilic surface: 125.162
 
 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.