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IFLAB-ZINC00189447

 MMsINC code: MMs01976946
Type: Neutral
Formula: C18H23N3OS
SMILES:   S1Cc2c(nn(C(C)(C)C)c2NC(=O)c2cc(C)c(cc2)C)C1
InChI:   InChI=1/C18H23N3OS/c1-11-6-7-13(8-12(11)2)17(22)19-16-14-9-23-10-15(14)20-21(16)18(3,4)5/h6-8H,9-10H2,1-5H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=113.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -5.16641  SlogP: 5.09834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524176  Sterimol/B1: 3.19456  Sterimol/B2: 3.68347  Sterimol/B3: 3.94137
  Sterimol/B4: 7.68402  Sterimol/L: 14.6278 
 
 Surface and Volume Properties
  Accessible surface: 584.054  Positive charged surface: 358.493  Negative charged surface: 225.562  Volume: 321.625
  Hydrophobic surface: 440.154  Hydrophilic surface: 143.9
 
 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.