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IFLAB-ZINC03892350

 MMsINC code: MMs02006338
Type: Neutral
Formula: C20H21N3OS
SMILES:   S1Cc2c(nn(C(C)(C)C)c2NC(=O)c2cc3c(cc2)cccc3)C1
InChI:   InChI=1/C20H21N3OS/c1-20(2,3)23-18(16-11-25-12-17(16)22-23)21-19(24)15-9-8-13-6-4-5-7-14(13)10-15/h4-10H,11-12H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=118.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -6.09645  SlogP: 5.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943619  Sterimol/B1: 2.3738  Sterimol/B2: 2.99818  Sterimol/B3: 5.19599
  Sterimol/B4: 8.28903  Sterimol/L: 16.3269 
 
 Surface and Volume Properties
  Accessible surface: 595.993  Positive charged surface: 343.834  Negative charged surface: 240.77  Volume: 341.25
  Hydrophobic surface: 451.572  Hydrophilic surface: 144.421
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.