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IFLAB-ZINC05145397

 MMsINC code: MMs02071571
Type: Neutral
Formula: C15H22N2O4S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC)c1NC(=O)CCCC
InChI:   InChI=1/C15H22N2O4S/c1-5-7-8-10(18)17-14-11(13(19)16-4)9(3)12(22-14)15(20)21-6-2/h5-8H2,1-4H3,(H,16,19)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -3.96001  SlogP: 2.72152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295372  Sterimol/B1: 2.88497  Sterimol/B2: 3.40474  Sterimol/B3: 4.06231
  Sterimol/B4: 9.61966  Sterimol/L: 16.28 
 
 Surface and Volume Properties
  Accessible surface: 615.194  Positive charged surface: 435.584  Negative charged surface: 179.61  Volume: 308.75
  Hydrophobic surface: 458.636  Hydrophilic surface: 156.558
 
 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.