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CHEMDIV-ZINC00070884

 MMsINC code: MMs00830561
Type: Neutral
Formula: C14H16N4O2S
SMILES:   s1ccc(C)c1C1n2ncnc2NC(C)=C1C(OCC)=O
InChI:   InChI=1/C14H16N4O2S/c1-4-20-13(19)10-9(3)17-14-15-7-16-18(14)11(10)12-8(2)5-6-21-12/h5-7,11H,4H2,1-3H3,(H,15,16,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.374 g/mol  logS: -3.48317  SlogP: 2.59552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213206  Sterimol/B1: 4.1562  Sterimol/B2: 4.36146  Sterimol/B3: 5.35291
  Sterimol/B4: 5.89495  Sterimol/L: 14.1142 
 
 Surface and Volume Properties
  Accessible surface: 508.604  Positive charged surface: 309.525  Negative charged surface: 199.08  Volume: 279
  Hydrophobic surface: 354.779  Hydrophilic surface: 153.825
 
 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.