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PUBCHEM-ZINC06409623

 MMsINC code: MMs03713271
Type: Neutral
Formula: C22H24N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OC)cc2)c1NCc1sccc1)C
InChI:   InChI=1/C22H24N2O2S2/c1-14-5-10-18-19(12-14)28-22(23-13-17-4-3-11-27-17)20(18)21(25)24-15-6-8-16(26-2)9-7-15/h3-4,6-9,11,14,23H,5,10,12-13H2,1-2H3,(H,24,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=89.0812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -6.34532  SlogP: 6.07374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594554  Sterimol/B1: 3.63012  Sterimol/B2: 3.68858  Sterimol/B3: 3.97215
  Sterimol/B4: 9.82062  Sterimol/L: 17.4721 
 
 Surface and Volume Properties
  Accessible surface: 704.973  Positive charged surface: 436.871  Negative charged surface: 268.102  Volume: 390.875
  Hydrophobic surface: 628.818  Hydrophilic surface: 76.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.