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PUBCHEM-ZINC00372211

 MMsINC code: MMs02666022
Type: Neutral
Formula: C14H16N2O4S
SMILES:   s1c(NC(=O)c2noc(c2)C)c(cc1CCC)C(OC)=O
InChI:   InChI=1/C14H16N2O4S/c1-4-5-9-7-10(14(18)19-3)13(21-9)15-12(17)11-6-8(2)20-16-11/h6-7H,4-5H2,1-3H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -3.84465  SlogP: 3.03589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022223  Sterimol/B1: 2.37195  Sterimol/B2: 2.45701  Sterimol/B3: 3.25387
  Sterimol/B4: 9.63303  Sterimol/L: 17.1042 
 
 Surface and Volume Properties
  Accessible surface: 559.882  Positive charged surface: 352.178  Negative charged surface: 207.704  Volume: 278.375
  Hydrophobic surface: 434.391  Hydrophilic surface: 125.491
 
 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.