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PUBCHEM-ZINC06888113

 MMsINC code: MMs03891243
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cccc1\C=C/1\S\C(\N(CC(=O)NCCC)C\1=O)=C/C(OCC)=O
InChI:   InChI=1/C17H20N2O4S2/c1-3-7-18-14(20)11-19-15(10-16(21)23-4-2)25-13(17(19)22)9-12-6-5-8-24-12/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,18,20)/b13-9-,15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -4.41233  SlogP: 2.5951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515889  Sterimol/B1: 2.45371  Sterimol/B2: 2.47507  Sterimol/B3: 4.62433
  Sterimol/B4: 7.32197  Sterimol/L: 18.383 
 
 Surface and Volume Properties
  Accessible surface: 591.266  Positive charged surface: 332.033  Negative charged surface: 259.233  Volume: 338
  Hydrophobic surface: 422.788  Hydrophilic surface: 168.478
 
 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.