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IFLAB-ZINC05145395

 MMsINC code: MMs02071569
Type: Neutral
Formula: C13H18N2O4S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC)c1NC(=O)CC
InChI:   InChI=1/C13H18N2O4S/c1-5-8(16)15-12-9(11(17)14-4)7(3)10(20-12)13(18)19-6-2/h5-6H2,1-4H3,(H,14,17)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.92957  SlogP: 1.94132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037641  Sterimol/B1: 1.969  Sterimol/B2: 2.92115  Sterimol/B3: 3.36012
  Sterimol/B4: 10.3061  Sterimol/L: 14.3103 
 
 Surface and Volume Properties
  Accessible surface: 554.397  Positive charged surface: 382.394  Negative charged surface: 172.003  Volume: 274.875
  Hydrophobic surface: 399.014  Hydrophilic surface: 155.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.