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IBS-ZINC06661352

 MMsINC code: MMs01961792
Type: Ionized
Formula: C17H17N2O6S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C(=O)NCc1occc1
InChI:   InChI=1/C17H18N2O6S/c1-17(2)6-10-11(8-25-17)26-15(12(10)16(22)23)19-14(21)13(20)18-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=46.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.397 g/mol  logS: -4.58128  SlogP: 1.34357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310253  Sterimol/B1: 2.54962  Sterimol/B2: 4.09365  Sterimol/B3: 4.15236
  Sterimol/B4: 5.12612  Sterimol/L: 19.2552 
 
 Surface and Volume Properties
  Accessible surface: 614.482  Positive charged surface: 345.622  Negative charged surface: 268.86  Volume: 324.5
  Hydrophobic surface: 379.9  Hydrophilic surface: 234.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01961791
IBS-ZINC06661352