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PUBCHEM-ZINC00429292

 MMsINC code: MMs02682642
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S=C1N=C(NC2CCC(CC2)C)c2cc(OC)c(OC)cc2N1
InChI:   InChI=1/C17H23N3O2S/c1-10-4-6-11(7-5-10)18-16-12-8-14(21-2)15(22-3)9-13(12)19-17(23)20-16/h8-11H,4-7H2,1-3H3,(H2,18,19,20,23)/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -5.35475  SlogP: 3.3291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801167  Sterimol/B1: 2.59978  Sterimol/B2: 4.25989  Sterimol/B3: 5.25606
  Sterimol/B4: 9.14652  Sterimol/L: 15.166 
 
 Surface and Volume Properties
  Accessible surface: 577.089  Positive charged surface: 414.787  Negative charged surface: 162.301  Volume: 321.375
  Hydrophobic surface: 423.639  Hydrophilic surface: 153.45
 
 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.