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IFLAB-ZINC05255220

 MMsINC code: MMs02085271
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C(OCC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C16H22N2O5S/c1-5-23-15(20)12-10-6-7-18(16(21)22-4)8-11(10)24-14(12)17-13(19)9(2)3/h9H,5-8H2,1-4H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -3.12557  SlogP: 2.91017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063878  Sterimol/B1: 2.36373  Sterimol/B2: 3.05503  Sterimol/B3: 4.22372
  Sterimol/B4: 10.5107  Sterimol/L: 16.2859 
 
 Surface and Volume Properties
  Accessible surface: 625.565  Positive charged surface: 448.705  Negative charged surface: 176.86  Volume: 324.625
  Hydrophobic surface: 464.114  Hydrophilic surface: 161.451
 
 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.