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IBS-ZINC06662061

 MMsINC code: MMs01962431
Type: Neutral
Formula: C17H15N5OS
SMILES:   s1cc(cc1)C1n2ncnc2NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C17H15N5OS/c1-11-14(16(23)21-13-5-3-2-4-6-13)15(12-7-8-24-9-12)22-17(20-11)18-10-19-22/h2-10,15H,1H3,(H,21,23)(H,18,19,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.407 g/mol  logS: -4.43083  SlogP: 3.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122268  Sterimol/B1: 2.43161  Sterimol/B2: 3.77917  Sterimol/B3: 4.65381
  Sterimol/B4: 9.09997  Sterimol/L: 15.7923 
 
 Surface and Volume Properties
  Accessible surface: 551.985  Positive charged surface: 295.153  Negative charged surface: 256.833  Volume: 304.5
  Hydrophobic surface: 418.431  Hydrophilic surface: 133.554
 
 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.