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PUBCHEM-ZINC00241579

 MMsINC code: MMs02644808
Type: Neutral
Formula: C16H16N2O2S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)Nc1ccccc1
InChI:   InChI=1/C16H16N2O2S/c19-15(17-12-6-2-1-3-7-12)13-8-4-10-18(13)16(20)14-9-5-11-21-14/h1-3,5-7,9,11,13H,4,8,10H2,(H,17,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=104.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -3.7805  SlogP: 2.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705424  Sterimol/B1: 3.31615  Sterimol/B2: 3.80058  Sterimol/B3: 3.91846
  Sterimol/B4: 6.65598  Sterimol/L: 15.5799 
 
 Surface and Volume Properties
  Accessible surface: 534.621  Positive charged surface: 302.964  Negative charged surface: 231.657  Volume: 280.125
  Hydrophobic surface: 482.904  Hydrophilic surface: 51.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.