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NCID-ZINC01659602

 MMsINC code: MMs02297193
Type: Neutral
Formula: C15H16N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)NNC(=C)c2ccccc2)cc1
InChI:   InChI=1/C15H16N4O3S/c1-11(12-5-3-2-4-6-12)18-19-15(20)17-13-7-9-14(10-8-13)23(16,21)22/h2-10,18H,1H2,(H2,16,21,22)(H2,17,19,20)

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Potential Energy
Epot(MMFF94)=68.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.384 g/mol  logS: -3.68177  SlogP: 1.631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0164603  Sterimol/B1: 2.32321  Sterimol/B2: 3.07533  Sterimol/B3: 3.16179
  Sterimol/B4: 7.2472  Sterimol/L: 18.3183 
 
 Surface and Volume Properties
  Accessible surface: 570.648  Positive charged surface: 277.866  Negative charged surface: 292.782  Volume: 292.25
  Hydrophobic surface: 337.164  Hydrophilic surface: 233.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02297194
NCID-ZINC01659602