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ENAMINE-ZINC05392288

 MMsINC code: MMs01609777
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cccc1C(NC(=O)CSc1nnnn1-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C17H19N5OS2/c1-11-6-7-14(9-12(11)2)22-17(19-20-21-22)25-10-16(23)18-13(3)15-5-4-8-24-15/h4-9,13H,10H2,1-3H3,(H,18,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=86.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -5.69866  SlogP: 3.40564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397051  Sterimol/B1: 2.1935  Sterimol/B2: 3.5768  Sterimol/B3: 3.90352
  Sterimol/B4: 7.94525  Sterimol/L: 19.559 
 
 Surface and Volume Properties
  Accessible surface: 646.206  Positive charged surface: 318.056  Negative charged surface: 294.031  Volume: 343.125
  Hydrophobic surface: 516.935  Hydrophilic surface: 129.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.