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MAYBRIDGE-ZINC04361668

 MMsINC code: MMs02170666
Type: Neutral
Formula: C16H21NO3S2
SMILES:   s1c(c2c(C=CCC2)c1S(=NC(=O)CCC)C)C(OCC)=O
InChI:   InChI=1/C16H21NO3S2/c1-4-8-13(18)17-22(3)16-12-10-7-6-9-11(12)14(21-16)15(19)20-5-2/h7,10H,4-6,8-9H2,1-3H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.48 g/mol  logS: -4.99462  SlogP: 4.10657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102878  Sterimol/B1: 2.56083  Sterimol/B2: 5.62046  Sterimol/B3: 5.7207
  Sterimol/B4: 8.08928  Sterimol/L: 13.89 
 
 Surface and Volume Properties
  Accessible surface: 597.117  Positive charged surface: 401.127  Negative charged surface: 195.99  Volume: 316.25
  Hydrophobic surface: 464.107  Hydrophilic surface: 133.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  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.