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IFLAB-ZINC03911716

 MMsINC code: MMs02006768
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1cccc1C(=O)NCCc1cc2c(nc1O)cc(cc2)C
InChI:   InChI=1/C17H16N2O2S/c1-11-4-5-12-10-13(16(20)19-14(12)9-11)6-7-18-17(21)15-3-2-8-22-15/h2-5,8-10H,6-7H2,1H3,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=49.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -4.17882  SlogP: 3.28279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385233  Sterimol/B1: 3.12071  Sterimol/B2: 4.09251  Sterimol/B3: 4.13128
  Sterimol/B4: 4.37553  Sterimol/L: 19.0774 
 
 Surface and Volume Properties
  Accessible surface: 566.352  Positive charged surface: 294.881  Negative charged surface: 266.16  Volume: 293.25
  Hydrophobic surface: 448.376  Hydrophilic surface: 117.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.