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IBS-ZINC04294656

 MMsINC code: MMs01882927
Type: Neutral
Formula: C18H17N5OS
SMILES:   s1cccc1C1n2ncnc2NC(C)=C1C(=O)NCc1ccccc1
InChI:   InChI=1/C18H17N5OS/c1-12-15(17(24)19-10-13-6-3-2-4-7-13)16(14-8-5-9-25-14)23-18(22-12)20-11-21-23/h2-9,11,16H,10H2,1H3,(H,19,24)(H,20,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=55.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -4.52779  SlogP: 3.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118609  Sterimol/B1: 2.18804  Sterimol/B2: 3.43226  Sterimol/B3: 4.57545
  Sterimol/B4: 9.07495  Sterimol/L: 15.947 
 
 Surface and Volume Properties
  Accessible surface: 569.746  Positive charged surface: 330.026  Negative charged surface: 239.72  Volume: 324.75
  Hydrophobic surface: 429.766  Hydrophilic surface: 139.98
 
 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.