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IFLAB-ZINC05255150

 MMsINC code: MMs02085239
Type: Neutral
Formula: C14H18N2O5S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C(OC)=O)c1NC(=O)CC
InChI:   InChI=1/C14H18N2O5S/c1-4-10(17)15-12-11(13(18)20-2)8-5-6-16(14(19)21-3)7-9(8)22-12/h4-7H2,1-3H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -2.59659  SlogP: 2.27407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677364  Sterimol/B1: 2.045  Sterimol/B2: 3.47739  Sterimol/B3: 4.01799
  Sterimol/B4: 9.0362  Sterimol/L: 16.3895 
 
 Surface and Volume Properties
  Accessible surface: 570.124  Positive charged surface: 423.793  Negative charged surface: 146.331  Volume: 290.25
  Hydrophobic surface: 437.127  Hydrophilic surface: 132.997
 
 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.