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IFLAB-ZINC04077158

 MMsINC code: MMs02013186
Type: Neutral
Formula: C15H17N3OS
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(C)C)C1
InChI:   InChI=1/C15H17N3OS/c1-10(2)15(19)16-14-12-8-20-9-13(12)17-18(14)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=103.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.387 g/mol  logS: -3.7038  SlogP: 3.7464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933691  Sterimol/B1: 2.86956  Sterimol/B2: 3.49251  Sterimol/B3: 3.54528
  Sterimol/B4: 8.49276  Sterimol/L: 12.6725 
 
 Surface and Volume Properties
  Accessible surface: 514.471  Positive charged surface: 308.276  Negative charged surface: 206.195  Volume: 275.375
  Hydrophobic surface: 380.557  Hydrophilic surface: 133.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.