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CHEMBRIDGE-ZINC00953002

 MMsINC code: MMs00648154
Type: Neutral
Formula: C22H18N2OS2
SMILES:   s1c2cc(NC(=O)C(Sc3ccccc3)c3ccccc3)ccc2nc1C
InChI:   InChI=1/C22H18N2OS2/c1-15-23-19-13-12-17(14-20(19)26-15)24-22(25)21(16-8-4-2-5-9-16)27-18-10-6-3-7-11-18/h2-14,21H,1H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=124.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -6.84801  SlogP: 6.17232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642592  Sterimol/B1: 3.84307  Sterimol/B2: 4.03809  Sterimol/B3: 4.07713
  Sterimol/B4: 6.69257  Sterimol/L: 19.2225 
 
 Surface and Volume Properties
  Accessible surface: 650.009  Positive charged surface: 341.535  Negative charged surface: 308.475  Volume: 365
  Hydrophobic surface: 572.576  Hydrophilic surface: 77.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.