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IFLAB-ZINC04496673

 MMsINC code: MMs02054603
Type: Neutral
Formula: C15H15NO3S2
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)CSc1ccccc1
InChI:   InChI=1/C15H15NO3S2/c1-2-19-15(18)12-8-9-20-14(12)16-13(17)10-21-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -5.07666  SlogP: 3.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00602468  Sterimol/B1: 2.37762  Sterimol/B2: 2.38356  Sterimol/B3: 2.55336
  Sterimol/B4: 8.11291  Sterimol/L: 17.9493 
 
 Surface and Volume Properties
  Accessible surface: 576.271  Positive charged surface: 312.695  Negative charged surface: 263.576  Volume: 290.125
  Hydrophobic surface: 452.797  Hydrophilic surface: 123.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.