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CHEMDIV-ZINC02484723

 MMsINC code: MMs00880380
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1cccc1C1N2C(SCCC2=O)=NC(C)=C1C(OCC(C)C)=O
InChI:   InChI=1/C17H20N2O3S2/c1-10(2)9-22-16(21)14-11(3)18-17-19(13(20)6-8-24-17)15(14)12-5-4-7-23-12/h4-5,7,10,15H,6,8-9H2,1-3H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -4.66845  SlogP: 3.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20012  Sterimol/B1: 2.33064  Sterimol/B2: 2.81545  Sterimol/B3: 6.41764
  Sterimol/B4: 8.47935  Sterimol/L: 15.198 
 
 Surface and Volume Properties
  Accessible surface: 571.45  Positive charged surface: 343.741  Negative charged surface: 227.709  Volume: 329
  Hydrophobic surface: 434.035  Hydrophilic surface: 137.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.