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CHEMBLOCK-ZINC00063207

 MMsINC code: MMs00492839
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1c(C)c(nc1NC(=O)c1ccncc1)-c1ccccc1
InChI:   InChI=1/C16H13N3OS/c1-11-14(12-5-3-2-4-6-12)18-16(21-11)19-15(20)13-7-9-17-10-8-13/h2-10H,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=70.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -4.27667  SlogP: 3.76582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134719  Sterimol/B1: 2.32515  Sterimol/B2: 2.33118  Sterimol/B3: 3.09837
  Sterimol/B4: 7.33673  Sterimol/L: 16.9351 
 
 Surface and Volume Properties
  Accessible surface: 524.525  Positive charged surface: 312.666  Negative charged surface: 211.859  Volume: 273.5
  Hydrophobic surface: 447.142  Hydrophilic surface: 77.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.