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PUBCHEM-ZINC05611724

 MMsINC code: MMs03323849
Type: Neutral
Formula: C18H18N4O3S
SMILES:   S(=O)(=O)(NC)c1ccc(\N=C\C=2C(=O)N(NC=2C)c2ccccc2)cc1
InChI:   InChI=1/C18H18N4O3S/c1-13-17(18(23)22(21-13)15-6-4-3-5-7-15)12-20-14-8-10-16(11-9-14)26(24,25)19-2/h3-12,19,21H,1-2H3/b20-12+

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Potential Energy
Epot(MMFF94)=77.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -3.70459  SlogP: 2.1224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363639  Sterimol/B1: 2.09419  Sterimol/B2: 3.81222  Sterimol/B3: 3.83163
  Sterimol/B4: 8.79828  Sterimol/L: 18.6576 
 
 Surface and Volume Properties
  Accessible surface: 628.25  Positive charged surface: 366.344  Negative charged surface: 261.906  Volume: 332.125
  Hydrophobic surface: 474.13  Hydrophilic surface: 154.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.