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IBS-ZINC06759785

 MMsINC code: MMs01970128
Type: Neutral
Formula: C14H18N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C(=O)N
InChI:   InChI=1/C14H18N2O5S/c1-4-20-13(19)9-7-5-14(2,3)21-6-8(7)22-12(9)16-11(18)10(15)17/h4-6H2,1-3H3,(H2,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -3.64689  SlogP: 1.46627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800353  Sterimol/B1: 2.48142  Sterimol/B2: 2.51253  Sterimol/B3: 4.70505
  Sterimol/B4: 9.75835  Sterimol/L: 15.2771 
 
 Surface and Volume Properties
  Accessible surface: 554.621  Positive charged surface: 354.758  Negative charged surface: 199.862  Volume: 286
  Hydrophobic surface: 291.599  Hydrophilic surface: 263.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.