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IFLAB-ZINC04105963

 MMsINC code: MMs02016234
Type: Neutral
Formula: C19H17N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)Cc2ccccc2)C1
InChI:   InChI=1/C19H17N3O2S/c23-18(11-14-7-3-1-4-8-14)20-19-16-12-25(24)13-17(16)21-22(19)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,23)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=132.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -4.39104  SlogP: 3.34857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906492  Sterimol/B1: 3.43362  Sterimol/B2: 4.16469  Sterimol/B3: 4.17631
  Sterimol/B4: 7.93148  Sterimol/L: 15.6799 
 
 Surface and Volume Properties
  Accessible surface: 599.995  Positive charged surface: 358.617  Negative charged surface: 241.378  Volume: 323.75
  Hydrophobic surface: 516.837  Hydrophilic surface: 83.158
 
 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.