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ENAMINE-ZINC03434878

 MMsINC code: MMs01440018
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/h3-9,11,16-17H,2,10H2,1H3,(H,20,21,22)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=81.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.80672  SlogP: 3.89812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139665  Sterimol/B1: 2.4667  Sterimol/B2: 3.24482  Sterimol/B3: 4.77665
  Sterimol/B4: 8.80416  Sterimol/L: 14.6281 
 
 Surface and Volume Properties
  Accessible surface: 578.221  Positive charged surface: 349.242  Negative charged surface: 228.979  Volume: 339.25
  Hydrophobic surface: 416.402  Hydrophilic surface: 161.819
 
 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.