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CHEMBRIDGE-ZINC04646604

 MMsINC code: MMs00774091
Type: Ionized
Formula: C20H28NO5S-
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CCCC(=O)[O-])C(C)(C)C
InChI:   InChI=1/C20H29NO5S/c1-5-26-19(25)17-13-10-9-12(20(2,3)4)11-14(13)27-18(17)21-15(22)7-6-8-16(23)24/h12H,5-11H2,1-4H3,(H,21,22)(H,23,24)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.512 g/mol  logS: -5.63251  SlogP: 2.93444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385584  Sterimol/B1: 2.54789  Sterimol/B2: 2.63307  Sterimol/B3: 4.37226
  Sterimol/B4: 10.6598  Sterimol/L: 20.0258 
 
 Surface and Volume Properties
  Accessible surface: 684.452  Positive charged surface: 452.952  Negative charged surface: 231.5  Volume: 378.125
  Hydrophobic surface: 462.194  Hydrophilic surface: 222.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00774090
CHEMBRIDGE-ZINC04646604