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PUBCHEM-ZINC05800881

 MMsINC code: MMs03392267
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S1CCn2c1nc(C)c2\C=C\1/c2cc(OC)ccc2NC/1=O
InChI:   InChI=1/C16H15N3O2S/c1-9-14(19-5-6-22-16(19)17-9)8-12-11-7-10(21-2)3-4-13(11)18-15(12)20/h3-4,7-8H,5-6H2,1-2H3,(H,18,20)/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -4.77958  SlogP: 3.06492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319592  Sterimol/B1: 2.22541  Sterimol/B2: 5.42807  Sterimol/B3: 6.20705
  Sterimol/B4: 6.72135  Sterimol/L: 11.748 
 
 Surface and Volume Properties
  Accessible surface: 515.103  Positive charged surface: 334.338  Negative charged surface: 180.765  Volume: 284.125
  Hydrophobic surface: 353.949  Hydrophilic surface: 161.154
 
 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.