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ASINEX-ZINC00378759

 MMsINC code: MMs00126722
Type: Neutral
Formula: C15H16N2O3S2
SMILES:   s1cccc1C1N(S(=O)(=O)C)N=C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C15H16N2O3S2/c1-20-12-7-5-11(6-8-12)13-10-14(15-4-3-9-21-15)17(16-13)22(2,18)19/h3-9,14H,10H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.436 g/mol  logS: -3.25466  SlogP: 2.9629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751517  Sterimol/B1: 3.72193  Sterimol/B2: 3.9131  Sterimol/B3: 4.0735
  Sterimol/B4: 6.02631  Sterimol/L: 15.7644 
 
 Surface and Volume Properties
  Accessible surface: 552.267  Positive charged surface: 309.818  Negative charged surface: 242.45  Volume: 294.75
  Hydrophobic surface: 461.278  Hydrophilic surface: 90.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.