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IFLAB-ZINC04105914

 MMsINC code: MMs02016213
Type: Neutral
Formula: C15H15N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)C2CC2)C1
InChI:   InChI=1/C15H15N3O2S/c19-15(10-6-7-10)16-14-12-8-21(20)9-13(12)17-18(14)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,16,19)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=113.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -2.87053  SlogP: 2.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089778  Sterimol/B1: 3.01472  Sterimol/B2: 3.51725  Sterimol/B3: 3.53435
  Sterimol/B4: 7.95809  Sterimol/L: 12.5935 
 
 Surface and Volume Properties
  Accessible surface: 521.126  Positive charged surface: 312.148  Negative charged surface: 208.978  Volume: 274.375
  Hydrophobic surface: 390.773  Hydrophilic surface: 130.353
 
 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.