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IFLAB-ZINC05255185

 MMsINC code: MMs02085256
Type: Neutral
Formula: C14H18N2O5S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C14H18N2O5S/c1-4-21-13(18)11-9-5-6-16(14(19)20-3)7-10(9)22-12(11)15-8(2)17/h4-7H2,1-3H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -2.72203  SlogP: 2.27407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557226  Sterimol/B1: 2.20572  Sterimol/B2: 3.09208  Sterimol/B3: 4.24671
  Sterimol/B4: 9.48299  Sterimol/L: 14.9106 
 
 Surface and Volume Properties
  Accessible surface: 573.385  Positive charged surface: 400.674  Negative charged surface: 172.711  Volume: 291.625
  Hydrophobic surface: 431.553  Hydrophilic surface: 141.832
 
 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.