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ASINEX-ZINC01326831

 MMsINC code: MMs00235578
Type: Neutral
Formula: C19H18N6O2S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC=2n3ncnc3N=C(C=2)c2ccccc2)cc1
InChI:   InChI=1/C19H18N6O2S/c1-24(2)28(26,27)16-10-8-15(9-11-16)22-18-12-17(14-6-4-3-5-7-14)23-19-20-13-21-25(18)19/h3-13,22H,1-2H3

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Potential Energy
Epot(MMFF94)=120.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.459 g/mol  logS: -4.9832  SlogP: 2.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059274  Sterimol/B1: 3.14539  Sterimol/B2: 3.98137  Sterimol/B3: 4.97369
  Sterimol/B4: 5.87606  Sterimol/L: 18.8796 
 
 Surface and Volume Properties
  Accessible surface: 635.541  Positive charged surface: 402.235  Negative charged surface: 233.305  Volume: 352.25
  Hydrophobic surface: 463.624  Hydrophilic surface: 171.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.