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NANOSIN-ZINC03159727

 MMsINC code: MMs02202880
Type: Neutral
Formula: C13H17NO2S2
SMILES:   S(CC(=O)Nc1ccccc1)C(=S)OCCCC
InChI:   InChI=1/C13H17NO2S2/c1-2-3-9-16-13(17)18-10-12(15)14-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=63.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.416 g/mol  logS: -5.34046  SlogP: 3.4599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119728  Sterimol/B1: 2.51973  Sterimol/B2: 3.15598  Sterimol/B3: 3.53812
  Sterimol/B4: 4.63357  Sterimol/L: 19.9996 
 
 Surface and Volume Properties
  Accessible surface: 553.008  Positive charged surface: 322.413  Negative charged surface: 230.595  Volume: 270.875
  Hydrophobic surface: 381.429  Hydrophilic surface: 171.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.