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COMGENEX-ZINC04761186

 MMsINC code: MMs01158438
Type: Ionized
Formula: C18H22NO3S-
SMILES:   S1CC(N(C(=O)C2CC2c2ccccc2)C1C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C18H23NO3S/c1-18(2,3)17-19(14(10-23-17)16(21)22)15(20)13-9-12(13)11-7-5-4-6-8-11/h4-8,12-14,17H,9-10H2,1-3H3,(H,21,22)/p-1/t12-,13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -3.6784  SlogP: 1.8562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186033  Sterimol/B1: 3.01525  Sterimol/B2: 3.59784  Sterimol/B3: 4.04074
  Sterimol/B4: 6.85582  Sterimol/L: 13.0609 
 
 Surface and Volume Properties
  Accessible surface: 529.722  Positive charged surface: 329.068  Negative charged surface: 200.655  Volume: 324.875
  Hydrophobic surface: 389.715  Hydrophilic surface: 140.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs01158437
COMGENEX-ZINC04761186