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IBS-ZINC00532372

 MMsINC code: MMs01748223
Type: Neutral
Formula: C19H16N4S
SMILES:   S(Cc1c2c(ccc1)cccc2)c1nnc(n1N)-c1ccccc1
InChI:   InChI=1/C19H16N4S/c20-23-18(15-8-2-1-3-9-15)21-22-19(23)24-13-16-11-6-10-14-7-4-5-12-17(14)16/h1-12H,13,20H2

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Potential Energy
Epot(MMFF94)=87.2432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.431 g/mol  logS: -7.91789  SlogP: 4.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548749  Sterimol/B1: 3.7679  Sterimol/B2: 3.8543  Sterimol/B3: 4.58687
  Sterimol/B4: 5.19078  Sterimol/L: 18.4415 
 
 Surface and Volume Properties
  Accessible surface: 586.61  Positive charged surface: 307.193  Negative charged surface: 270.026  Volume: 316.75
  Hydrophobic surface: 464.867  Hydrophilic surface: 121.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.