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IFLAB-ZINC04106261

 MMsINC code: MMs02016358
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1cccc1C(=O)Nc1n(nc2c1CS(=O)C2)-c1cccc(C)c1C
InChI:   InChI=1/C18H17N3O2S2/c1-11-5-3-6-15(12(11)2)21-17(13-9-25(23)10-14(13)20-21)19-18(22)16-7-4-8-24-16/h3-8H,9-10H2,1-2H3,(H,19,22)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=129.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -4.77063  SlogP: 4.09804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631438  Sterimol/B1: 2.52201  Sterimol/B2: 4.09332  Sterimol/B3: 4.82914
  Sterimol/B4: 8.65243  Sterimol/L: 15.0568 
 
 Surface and Volume Properties
  Accessible surface: 583.521  Positive charged surface: 324.789  Negative charged surface: 258.731  Volume: 327.75
  Hydrophobic surface: 499.297  Hydrophilic surface: 84.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.