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ENAMINE-ZINC06583231

 MMsINC code: MMs01677371
Type: Neutral
Formula: C19H20FN3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCC1OCCC1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C19H20FN3O2S/c1-12-16-9-17(18(24)21-10-15-3-2-8-25-15)26-19(16)23(22-12)11-13-4-6-14(20)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,21,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -5.3502  SlogP: 3.76882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469984  Sterimol/B1: 2.29578  Sterimol/B2: 2.69391  Sterimol/B3: 4.67066
  Sterimol/B4: 9.92908  Sterimol/L: 17.3663 
 
 Surface and Volume Properties
  Accessible surface: 644.891  Positive charged surface: 395.44  Negative charged surface: 243.774  Volume: 341.5
  Hydrophobic surface: 568.561  Hydrophilic surface: 76.33
 
 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.