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IFLAB-ZINC04275195

 MMsINC code: MMs02033920
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H19N3O2S/c1-11-4-5-14(8-12(11)2)18(24)21-19-16(9-20)15-6-7-22(13(3)23)10-17(15)25-19/h4-5,8H,6-7,10H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=89.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.00294  SlogP: 3.65989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188155  Sterimol/B1: 3.09782  Sterimol/B2: 3.6095  Sterimol/B3: 4.87976
  Sterimol/B4: 5.31751  Sterimol/L: 18.3534 
 
 Surface and Volume Properties
  Accessible surface: 606.996  Positive charged surface: 351.486  Negative charged surface: 255.51  Volume: 334.5
  Hydrophobic surface: 465.83  Hydrophilic surface: 141.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.