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IBS-ZINC00520413

 MMsINC code: MMs01744627
Type: Neutral
Formula: C16H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1cc(O)ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C16H14N4OS/c1-11-4-2-6-13(8-11)15-18-19-16(22)20(15)17-10-12-5-3-7-14(21)9-12/h2-10,21H,1H3,(H,19,22)/b17-10+

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Potential Energy
Epot(MMFF94)=100.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -6.30188  SlogP: 3.13002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828451  Sterimol/B1: 3.22826  Sterimol/B2: 3.73904  Sterimol/B3: 4.02975
  Sterimol/B4: 8.42174  Sterimol/L: 14.6618 
 
 Surface and Volume Properties
  Accessible surface: 553.761  Positive charged surface: 284.099  Negative charged surface: 269.662  Volume: 288.75
  Hydrophobic surface: 393.501  Hydrophilic surface: 160.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.