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PUBCHEM-ZINC00746181

 MMsINC code: MMs02736510
Type: Neutral
Formula: C20H24N2O2S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1CCC)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C20H24N2O2S2/c1-4-6-18-22(20(24)17-7-5-10-25-17)16(12-26-18)19(23)21-15-9-8-13(2)14(3)11-15/h5,7-11,16,18H,4,6,12H2,1-3H3,(H,21,23)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.556 g/mol  logS: -6.24161  SlogP: 4.68744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188994  Sterimol/B1: 2.53062  Sterimol/B2: 2.754  Sterimol/B3: 6.45978
  Sterimol/B4: 11.121  Sterimol/L: 14.16 
 
 Surface and Volume Properties
  Accessible surface: 632.673  Positive charged surface: 376.801  Negative charged surface: 255.872  Volume: 368.875
  Hydrophobic surface: 534.429  Hydrophilic surface: 98.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.