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PUBCHEM-ZINC00444954

 MMsINC code: MMs02684834
Type: Neutral
Formula: C21H20N2OS
SMILES:   s1c(cnc1NC(=O)\C=C\c1ccc(cc1)C)Cc1cc(ccc1)C
InChI:   InChI=1/C21H20N2OS/c1-15-6-8-17(9-7-15)10-11-20(24)23-21-22-14-19(25-21)13-18-5-3-4-16(2)12-18/h3-12,14H,13H2,1-2H3,(H,22,23,24)/b11-10+

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Potential Energy
Epot(MMFF94)=69.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.47 g/mol  logS: -6.23575  SlogP: 5.00261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431916  Sterimol/B1: 3.29942  Sterimol/B2: 4.05665  Sterimol/B3: 4.595
  Sterimol/B4: 4.9222  Sterimol/L: 20.913 
 
 Surface and Volume Properties
  Accessible surface: 657.417  Positive charged surface: 376.655  Negative charged surface: 280.762  Volume: 347.875
  Hydrophobic surface: 585.126  Hydrophilic surface: 72.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.