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PUBCHEM-ZINC00425071

 MMsINC code: MMs02681825
Type: Neutral
Formula: C17H16N2O2S
SMILES:   S=C1Nc2c(cc3c(c2)cccc3)C(=O)N1CC1OCCC1
InChI:   InChI=1/C17H16N2O2S/c20-16-14-8-11-4-1-2-5-12(11)9-15(14)18-17(22)19(16)10-13-6-3-7-21-13/h1-2,4-5,8-9,13H,3,6-7,10H2,(H,18,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=60.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.63977  SlogP: 3.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044215  Sterimol/B1: 2.68183  Sterimol/B2: 3.25217  Sterimol/B3: 3.73196
  Sterimol/B4: 7.37539  Sterimol/L: 16.124 
 
 Surface and Volume Properties
  Accessible surface: 529.583  Positive charged surface: 312.443  Negative charged surface: 206.069  Volume: 286.75
  Hydrophobic surface: 417.85  Hydrophilic surface: 111.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.