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CHEMBLOCK-ZINC00108665

 MMsINC code: MMs00498918
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1cccc1C1n2c3c(nc2NC(C)=C1C(=O)NC)cccc3
InChI:   InChI=1/C17H16N4OS/c1-10-14(16(22)18-2)15(13-8-5-9-23-13)21-12-7-4-3-6-11(12)20-17(21)19-10/h3-9,15H,1-2H3,(H,18,22)(H,19,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=35.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.58109  SlogP: 3.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128169  Sterimol/B1: 2.53639  Sterimol/B2: 4.1215  Sterimol/B3: 4.29718
  Sterimol/B4: 8.84983  Sterimol/L: 14.6437 
 
 Surface and Volume Properties
  Accessible surface: 530.66  Positive charged surface: 315.751  Negative charged surface: 214.909  Volume: 300.125
  Hydrophobic surface: 437.983  Hydrophilic surface: 92.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.