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PUBCHEM-ZINC02797798

 MMsINC code: MMs02929462
Type: Neutral
Formula: C16H16N4O2S
SMILES:   s1ccc(C)c1\C=N\c1cnn(C)c1C(=O)NCc1occc1
InChI:   InChI=1/C16H16N4O2S/c1-11-5-7-23-14(11)10-17-13-9-19-20(2)15(13)16(21)18-8-12-4-3-6-22-12/h3-7,9-10H,8H2,1-2H3,(H,18,21)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -3.42533  SlogP: 3.68922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676162  Sterimol/B1: 2.55544  Sterimol/B2: 4.97589  Sterimol/B3: 5.52438
  Sterimol/B4: 6.42924  Sterimol/L: 16.077 
 
 Surface and Volume Properties
  Accessible surface: 604.403  Positive charged surface: 342.818  Negative charged surface: 261.586  Volume: 307.5
  Hydrophobic surface: 504.752  Hydrophilic surface: 99.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.