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CHEMBLOCK-ZINC00241439

 MMsINC code: MMs00503365
Type: Neutral
Formula: C15H13N3S
SMILES:   S1C(N=C(N=C1N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H13N3S/c16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-10,14H,(H2,16,17,18)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=24.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.356 g/mol  logS: -5.05916  SlogP: 3.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438751  Sterimol/B1: 2.74905  Sterimol/B2: 3.39195  Sterimol/B3: 3.50537
  Sterimol/B4: 7.62888  Sterimol/L: 14.3415 
 
 Surface and Volume Properties
  Accessible surface: 495.181  Positive charged surface: 274.111  Negative charged surface: 221.071  Volume: 254.625
  Hydrophobic surface: 371.496  Hydrophilic surface: 123.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.