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IFLAB-ZINC04105815

 MMsINC code: MMs02016194
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3C)c2NC(=O)C)C1
InChI:   InChI=1/C14H15N3O2S/c1-9-5-3-4-6-13(9)17-14(15-10(2)18)11-7-20(19)8-12(11)16-17/h3-6H,7-8H2,1-2H3,(H,15,18)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=109.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -2.7295  SlogP: 2.43422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849739  Sterimol/B1: 2.35632  Sterimol/B2: 2.90113  Sterimol/B3: 4.13082
  Sterimol/B4: 8.18011  Sterimol/L: 13.886 
 
 Surface and Volume Properties
  Accessible surface: 496.687  Positive charged surface: 310.149  Negative charged surface: 186.537  Volume: 260
  Hydrophobic surface: 400.919  Hydrophilic surface: 95.768
 
 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.