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CHEMBRIDGE-ZINC03000776

 MMsINC code: MMs00749552
Type: Neutral
Formula: C16H17NOS2
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C/c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H17NOS2/c1-4-9-19-16-17-14(15(18)20-16)10-12-5-7-13(8-6-12)11(2)3/h4-8,10-11H,1,9H2,2-3H3/b14-10-

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Potential Energy
Epot(MMFF94)=67.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -6.39264  SlogP: 4.6995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728792  Sterimol/B1: 2.19306  Sterimol/B2: 4.82759  Sterimol/B3: 5.24166
  Sterimol/B4: 7.66815  Sterimol/L: 13.5604 
 
 Surface and Volume Properties
  Accessible surface: 545.269  Positive charged surface: 273.775  Negative charged surface: 271.494  Volume: 293.875
  Hydrophobic surface: 309.242  Hydrophilic surface: 236.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.