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CHEMDIV-ZINC03009626

 MMsINC code: MMs00901868
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1cccc1C(=O)Nc1n(nc2c1CS(=O)(=O)C2)-c1ccc(cc1C)C
InChI:   InChI=1/C18H17N3O3S2/c1-11-5-6-15(12(2)8-11)21-17(19-18(22)16-4-3-7-25-16)13-9-26(23,24)10-14(13)20-21/h3-8H,9-10H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -4.62115  SlogP: 3.76414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989246  Sterimol/B1: 3.63207  Sterimol/B2: 4.42345  Sterimol/B3: 6.64105
  Sterimol/B4: 7.39075  Sterimol/L: 14.367 
 
 Surface and Volume Properties
  Accessible surface: 611.274  Positive charged surface: 310.499  Negative charged surface: 300.775  Volume: 335
  Hydrophobic surface: 501.208  Hydrophilic surface: 110.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.