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ENAMINE-ZINC05130806

 MMsINC code: MMs01592224
Type: Neutral
Formula: C16H18N4O2S
SMILES:   S(Cc1c(noc1C)C)c1nnc(n1C)-c1ccccc1OC
InChI:   InChI=1/C16H18N4O2S/c1-10-13(11(2)22-19-10)9-23-16-18-17-15(20(16)3)12-7-5-6-8-14(12)21-4/h5-8H,9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -5.2776  SlogP: 4.01344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663491  Sterimol/B1: 2.60254  Sterimol/B2: 2.91818  Sterimol/B3: 4.95462
  Sterimol/B4: 6.81701  Sterimol/L: 16.8595 
 
 Surface and Volume Properties
  Accessible surface: 590.573  Positive charged surface: 372.852  Negative charged surface: 217.721  Volume: 311.625
  Hydrophobic surface: 493.766  Hydrophilic surface: 96.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.