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IBS-ZINC04001153

 MMsINC code: MMs01874056
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S1C=2N(N=C1C(CC)CC)C(=N)\C(=C\c1ccc(O)cc1)\C(=O)N=2
InChI:   InChI=1/C17H18N4O2S/c1-3-11(4-2)16-20-21-14(18)13(15(23)19-17(21)24-16)9-10-5-7-12(22)8-6-10/h5-9,11,18,22H,3-4H2,1-2H3/b13-9+,18-14-

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Potential Energy
Epot(MMFF94)=90.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -5.43378  SlogP: 3.44757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101007  Sterimol/B1: 2.50487  Sterimol/B2: 4.26988  Sterimol/B3: 6.02997
  Sterimol/B4: 7.34267  Sterimol/L: 15.4892 
 
 Surface and Volume Properties
  Accessible surface: 580.947  Positive charged surface: 329.511  Negative charged surface: 251.437  Volume: 316.125
  Hydrophobic surface: 333.299  Hydrophilic surface: 247.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.