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CHEMBLOCK-ZINC04626585

 MMsINC code: MMs00566695
Type: Neutral
Formula: C14H10N4OS
SMILES:   s1cccc1-c1n[nH]c2c1C(NC2=O)c1cccnc1
InChI:   InChI=1/C14H10N4OS/c19-14-13-10(11(16-14)8-3-1-5-15-7-8)12(17-18-13)9-4-2-6-20-9/h1-7,11H,(H,16,19)(H,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.327 g/mol  logS: -2.76986  SlogP: 2.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123698  Sterimol/B1: 2.47787  Sterimol/B2: 3.36188  Sterimol/B3: 3.38921
  Sterimol/B4: 8.59684  Sterimol/L: 11.8869 
 
 Surface and Volume Properties
  Accessible surface: 456.426  Positive charged surface: 269.774  Negative charged surface: 186.652  Volume: 246.25
  Hydrophobic surface: 292.256  Hydrophilic surface: 164.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.