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ENAMINE-ZINC03442170

 MMsINC code: MMs01444851
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1cccc1-c1nc2n(n1)C(C(C(OC(C)C)=O)C(N2)=C)c1ccccc1
InChI:   InChI=1/C20H20N4O2S/c1-12(2)26-19(25)16-13(3)21-20-22-18(15-10-7-11-27-15)23-24(20)17(16)14-8-5-4-6-9-14/h4-12,16-17H,3H2,1-2H3,(H,21,22,23)/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=83.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.88139  SlogP: 4.1985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167364  Sterimol/B1: 3.43607  Sterimol/B2: 4.17497  Sterimol/B3: 5.50694
  Sterimol/B4: 9.05001  Sterimol/L: 15.8146 
 
 Surface and Volume Properties
  Accessible surface: 643.65  Positive charged surface: 363.483  Negative charged surface: 280.167  Volume: 357
  Hydrophobic surface: 501.985  Hydrophilic surface: 141.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.