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IFLAB-ZINC04105821

 MMsINC code: MMs02016196
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)CC)C1
InChI:   InChI=1/C14H15N3O2S/c1-2-13(18)15-14-11-8-20(19)9-12(11)16-17(14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,18)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=104.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -2.7708  SlogP: 2.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920135  Sterimol/B1: 2.52768  Sterimol/B2: 2.56031  Sterimol/B3: 4.2144
  Sterimol/B4: 9.44513  Sterimol/L: 12.6119 
 
 Surface and Volume Properties
  Accessible surface: 507.828  Positive charged surface: 323.097  Negative charged surface: 184.731  Volume: 262.875
  Hydrophobic surface: 399.917  Hydrophilic surface: 107.911
 
 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.