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CHEMBRIDGE-ZINC00537198

 MMsINC code: MMs00631559
Type: Neutral
Formula: C15H16N2O2S2
SMILES:   s1cccc1CNC(=S)Nc1ccc(cc1)CC(OC)=O
InChI:   InChI=1/C15H16N2O2S2/c1-19-14(18)9-11-4-6-12(7-5-11)17-15(20)16-10-13-3-2-8-21-13/h2-8H,9-10H2,1H3,(H2,16,17,20)

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Potential Energy
Epot(MMFF94)=76.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -4.6626  SlogP: 3.21657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420376  Sterimol/B1: 2.45635  Sterimol/B2: 2.4938  Sterimol/B3: 5.04386
  Sterimol/B4: 5.28283  Sterimol/L: 20.1387 
 
 Surface and Volume Properties
  Accessible surface: 580.553  Positive charged surface: 344.938  Negative charged surface: 235.615  Volume: 293.375
  Hydrophobic surface: 447.482  Hydrophilic surface: 133.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.