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ASINEX-ZINC06681399

 MMsINC code: MMs00444892
Type: Neutral
Formula: C20H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2c3c(CC2C)cccc3)cc1C(=O)Nc1ccccc1O
InChI:   InChI=1/C20H18N2O4S2/c1-13-10-14-6-2-4-8-17(14)22(13)28(25,26)15-11-19(27-12-15)20(24)21-16-7-3-5-9-18(16)23/h2-9,11-13,23H,10H2,1H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=97.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -5.04809  SlogP: 3.84587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842669  Sterimol/B1: 3.137  Sterimol/B2: 4.15997  Sterimol/B3: 4.46712
  Sterimol/B4: 8.01421  Sterimol/L: 17.0804 
 
 Surface and Volume Properties
  Accessible surface: 633.144  Positive charged surface: 323.216  Negative charged surface: 309.928  Volume: 359.625
  Hydrophobic surface: 484.568  Hydrophilic surface: 148.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.