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ENAMINE-ZINC04601322

 MMsINC code: MMs01550333
Type: Neutral
Formula: C18H21N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2c(cccc2C)C(C)C)n1N
InChI:   InChI=1/C18H21N5OS2/c1-11(2)13-7-4-6-12(3)16(13)20-15(24)10-26-18-22-21-17(23(18)19)14-8-5-9-25-14/h4-9,11H,10,19H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=101.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.532 g/mol  logS: -7.24247  SlogP: 3.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504372  Sterimol/B1: 2.3711  Sterimol/B2: 3.12565  Sterimol/B3: 4.5955
  Sterimol/B4: 8.09306  Sterimol/L: 19.9413 
 
 Surface and Volume Properties
  Accessible surface: 654.09  Positive charged surface: 359.821  Negative charged surface: 294.268  Volume: 356.625
  Hydrophobic surface: 459.139  Hydrophilic surface: 194.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.