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ENAMINE-ZINC03262728

 MMsINC code: MMs01337674
Type: Neutral
Formula: C18H14N4O2S
SMILES:   s1c2c(nc1C(=O)N\N=C\1/c3c(NC/1=O)c(ccc3)CC)cccc2
InChI:   InChI=1/C18H14N4O2S/c1-2-10-6-5-7-11-14(10)20-16(23)15(11)21-22-17(24)18-19-12-8-3-4-9-13(12)25-18/h3-9H,2H2,1H3,(H,22,24)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=129.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -5.3805  SlogP: 2.94487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124623  Sterimol/B1: 2.01747  Sterimol/B2: 3.50412  Sterimol/B3: 3.62454
  Sterimol/B4: 6.44916  Sterimol/L: 18.7428 
 
 Surface and Volume Properties
  Accessible surface: 586.147  Positive charged surface: 302.211  Negative charged surface: 283.935  Volume: 312.875
  Hydrophobic surface: 387.011  Hydrophilic surface: 199.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.