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PUBCHEM-ZINC04281127

 MMsINC code: MMs03110394
Type: Neutral
Formula: C15H20N2O4S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(OC)=O)c1NC(=O)CCC
InChI:   InChI=1/C15H20N2O4S/c1-4-5-12(19)16-14-13(15(20)21-3)10-6-7-17(9(2)18)8-11(10)22-14/h4-8H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -3.04235  SlogP: 2.44427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468762  Sterimol/B1: 3.18155  Sterimol/B2: 3.5077  Sterimol/B3: 3.6978
  Sterimol/B4: 7.9526  Sterimol/L: 16.4269 
 
 Surface and Volume Properties
  Accessible surface: 574.071  Positive charged surface: 399.529  Negative charged surface: 174.542  Volume: 297.875
  Hydrophobic surface: 442.144  Hydrophilic surface: 131.927
 
 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.