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IBS-ZINC06757511

 MMsINC code: MMs01968472
Type: Ionized
Formula: C17H21N2O5S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C(=O)N1CCCCC1
InChI:   InChI=1/C17H22N2O5S/c1-17(2)8-10-11(9-24-17)25-14(12(10)16(22)23)18-13(20)15(21)19-6-4-3-5-7-19/h3-9H2,1-2H3,(H,18,20)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=53.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.43 g/mol  logS: -3.70997  SlogP: 1.18027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671921  Sterimol/B1: 2.86068  Sterimol/B2: 3.17467  Sterimol/B3: 4.26195
  Sterimol/B4: 6.18216  Sterimol/L: 16.5387 
 
 Surface and Volume Properties
  Accessible surface: 578.977  Positive charged surface: 372.205  Negative charged surface: 206.772  Volume: 324.75
  Hydrophobic surface: 386.444  Hydrophilic surface: 192.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01968471
IBS-ZINC06757511