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PUBCHEM-ZINC01100824

 MMsINC code: MMs02770186
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S1CCCN2C1=N\C(=C\c1cc(OC)c(OC)cc1)\C2=O
InChI:   InChI=1/C15H16N2O3S/c1-19-12-5-4-10(9-13(12)20-2)8-11-14(18)17-6-3-7-21-15(17)16-11/h4-5,8-9H,3,6-7H2,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.12652  SlogP: 2.3798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458447  Sterimol/B1: 2.02199  Sterimol/B2: 2.98349  Sterimol/B3: 3.24351
  Sterimol/B4: 7.50728  Sterimol/L: 15.5536 
 
 Surface and Volume Properties
  Accessible surface: 527.657  Positive charged surface: 382.567  Negative charged surface: 145.09  Volume: 275.75
  Hydrophobic surface: 415.078  Hydrophilic surface: 112.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.