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PUBCHEM-ZINC02083848

 MMsINC code: MMs02870998
Type: Neutral
Formula: C14H20N2O4S
SMILES:   s1c(C(OC)=O)c(C)c(C(=O)N)c1NC(=O)CCCCC
InChI:   InChI=1/C14H20N2O4S/c1-4-5-6-7-9(17)16-13-10(12(15)18)8(2)11(21-13)14(19)20-3/h4-7H2,1-3H3,(H2,15,18)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -4.25401  SlogP: 2.46082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215953  Sterimol/B1: 2.94142  Sterimol/B2: 3.19489  Sterimol/B3: 5.61779
  Sterimol/B4: 6.59424  Sterimol/L: 16.9282 
 
 Surface and Volume Properties
  Accessible surface: 576.635  Positive charged surface: 402.175  Negative charged surface: 174.46  Volume: 289.375
  Hydrophobic surface: 392.982  Hydrophilic surface: 183.653
 
 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.