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CHEMBRIDGE-ZINC04865530

 MMsINC code: MMs00804744
Type: Ionized
Formula: C18H18NO3S-
SMILES:   s1cc(CC(C)C)c(C(=O)[O-])c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C18H19NO3S/c1-12(2)10-14-11-23-17(16(14)18(21)22)19-15(20)9-8-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,19,20)(H,21,22)/p-1/b9-8+

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Potential Energy
Epot(MMFF94)=34.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -5.76168  SlogP: 2.96197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491999  Sterimol/B1: 2.49396  Sterimol/B2: 4.22459  Sterimol/B3: 4.54641
  Sterimol/B4: 4.93856  Sterimol/L: 18.4814 
 
 Surface and Volume Properties
  Accessible surface: 591.684  Positive charged surface: 329.326  Negative charged surface: 262.358  Volume: 315.75
  Hydrophobic surface: 448.114  Hydrophilic surface: 143.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00804743
CHEMBRIDGE-ZINC04865530