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ENAMINE-ZINC04981636

 MMsINC code: MMs01571973
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c(NC(=O)C)c(nc1N\N=C\c1ccc(O)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C19H18N4O2S/c1-12-3-7-15(8-4-12)17-18(21-13(2)24)26-19(22-17)23-20-11-14-5-9-16(25)10-6-14/h3-11,25H,1-2H3,(H,21,24)(H,22,23)/b20-11+

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Potential Energy
Epot(MMFF94)=102.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -5.50614  SlogP: 4.22852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00977644  Sterimol/B1: 2.72465  Sterimol/B2: 2.75361  Sterimol/B3: 2.78446
  Sterimol/B4: 8.77462  Sterimol/L: 20.1514 
 
 Surface and Volume Properties
  Accessible surface: 654.006  Positive charged surface: 392.845  Negative charged surface: 261.161  Volume: 340.5
  Hydrophobic surface: 495.439  Hydrophilic surface: 158.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.