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CHEMBRIDGE-ZINC00455100

 MMsINC code: MMs00620390
Type: Neutral
Formula: C20H18N2OS
SMILES:   S=C(Nc1ccc(cc1)CC)NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H18N2OS/c1-2-14-10-12-16(13-11-14)21-20(24)22-19(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-13H,2H2,1H3,(H2,21,22,23,24)

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Potential Energy
Epot(MMFF94)=143.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.443 g/mol  logS: -7.68538  SlogP: 4.52897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184686  Sterimol/B1: 2.46282  Sterimol/B2: 3.97175  Sterimol/B3: 4.81895
  Sterimol/B4: 5.16359  Sterimol/L: 19.3916 
 
 Surface and Volume Properties
  Accessible surface: 586.371  Positive charged surface: 328.16  Negative charged surface: 249.661  Volume: 323.625
  Hydrophobic surface: 463.815  Hydrophilic surface: 122.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.