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NCID-ZINC05887550

 MMsINC code: MMs02510103
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(CCCC(O)=O)C(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C17H17N3O3S/c21-16(22)7-4-12-24-17(23)18-13-8-10-15(11-9-13)20-19-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,18,23)(H,21,22)/b20-19+

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Potential Energy
Epot(MMFF94)=51.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.60714  SlogP: 5.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00968259  Sterimol/B1: 2.63085  Sterimol/B2: 3.20409  Sterimol/B3: 3.35265
  Sterimol/B4: 5.55314  Sterimol/L: 22.99 
 
 Surface and Volume Properties
  Accessible surface: 636.63  Positive charged surface: 358.074  Negative charged surface: 278.556  Volume: 318.125
  Hydrophobic surface: 456.111  Hydrophilic surface: 180.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02510104
NCID-ZINC05887550