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ENAMINE-ZINC05824864

 MMsINC code: MMs01641200
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c(ccc1C)C1n2ncnc2NC(C)=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C19H18N4O2S/c1-12-8-9-15(26-12)17-16(13(2)22-19-20-11-21-23(17)19)18(24)25-10-14-6-4-3-5-7-14/h3-9,11,17H,10H2,1-2H3,(H,20,21,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=66.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -5.07678  SlogP: 4.04222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146947  Sterimol/B1: 2.11482  Sterimol/B2: 2.36817  Sterimol/B3: 5.48035
  Sterimol/B4: 9.81304  Sterimol/L: 16.1037 
 
 Surface and Volume Properties
  Accessible surface: 604.556  Positive charged surface: 360.541  Negative charged surface: 244.016  Volume: 339.5
  Hydrophobic surface: 467.849  Hydrophilic surface: 136.707
 
 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.