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ASINEX-ZINC03148620

 MMsINC code: MMs00286880
Type: Neutral
Formula: C14H13N3O3S3
SMILES:   s1cccc1\C=C\C(=O)NC(=S)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C14H13N3O3S3/c15-23(19,20)12-6-3-10(4-7-12)16-14(21)17-13(18)8-5-11-2-1-9-22-11/h1-9H,(H2,15,19,20)(H2,16,17,18,21)/b8-5+

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Potential Energy
Epot(MMFF94)=85.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.474 g/mol  logS: -5.35746  SlogP: 1.9219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145348  Sterimol/B1: 3.03773  Sterimol/B2: 3.37221  Sterimol/B3: 3.57452
  Sterimol/B4: 4.26054  Sterimol/L: 20.4708 
 
 Surface and Volume Properties
  Accessible surface: 586.42  Positive charged surface: 262.504  Negative charged surface: 323.916  Volume: 299.75
  Hydrophobic surface: 337.669  Hydrophilic surface: 248.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00286881
ASINEX-ZINC03148620