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ENAMINE-ZINC04601111

 MMsINC code: MMs01550289
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)Nc2ccc(cc2)C)C)n1N
InChI:   InChI=1/C16H17N5OS2/c1-10-5-7-12(8-6-10)18-15(22)11(2)24-16-20-19-14(21(16)17)13-4-3-9-23-13/h3-9,11H,17H2,1-2H3,(H,18,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -6.69222  SlogP: 3.14812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293542  Sterimol/B1: 3.45124  Sterimol/B2: 3.55045  Sterimol/B3: 3.88752
  Sterimol/B4: 4.18708  Sterimol/L: 20.9975 
 
 Surface and Volume Properties
  Accessible surface: 620.04  Positive charged surface: 327.573  Negative charged surface: 292.467  Volume: 322.375
  Hydrophobic surface: 448.344  Hydrophilic surface: 171.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.