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PUBCHEM-ZINC00429287

 MMsINC code: MMs02682637
Type: Neutral
Formula: C15H21N3O2S
SMILES:   S=C1N=C(NCCC(C)C)c2cc(OC)c(OC)cc2N1
InChI:   InChI=1/C15H21N3O2S/c1-9(2)5-6-16-14-10-7-12(19-3)13(20-4)8-11(10)17-15(21)18-14/h7-9H,5-6H2,1-4H3,(H2,16,17,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.418 g/mol  logS: -4.92781  SlogP: 2.7965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256937  Sterimol/B1: 2.38804  Sterimol/B2: 3.74124  Sterimol/B3: 4.97968
  Sterimol/B4: 8.24888  Sterimol/L: 17.1226 
 
 Surface and Volume Properties
  Accessible surface: 577.35  Positive charged surface: 412.909  Negative charged surface: 164.44  Volume: 299.125
  Hydrophobic surface: 389.227  Hydrophilic surface: 188.123
 
 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.