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CHEMBRIDGE-ZINC02836900

 MMsINC code: MMs00723096
Type: Neutral
Formula: C19H20N2OS2
SMILES:   s1c2c(nc1SC(CC)C(=O)NC(C)c1ccccc1)cccc2
InChI:   InChI=1/C19H20N2OS2/c1-3-16(18(22)20-13(2)14-9-5-4-6-10-14)23-19-21-15-11-7-8-12-17(15)24-19/h4-13,16H,3H2,1-2H3,(H,20,22)/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -6.48979  SlogP: 5.1399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093447  Sterimol/B1: 2.32721  Sterimol/B2: 3.46696  Sterimol/B3: 4.48423
  Sterimol/B4: 9.61247  Sterimol/L: 16.8587 
 
 Surface and Volume Properties
  Accessible surface: 609.312  Positive charged surface: 335.104  Negative charged surface: 274.208  Volume: 343.25
  Hydrophobic surface: 489.266  Hydrophilic surface: 120.046
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.