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CHEMSTAR-ZINC00985374

 MMsINC code: MMs01076756
Type: Neutral
Formula: C11H9NO2S2
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N(C)C1=S
InChI:   InChI=1/C11H9NO2S2/c1-12-10(14)9(16-11(12)15)6-7-3-2-4-8(13)5-7/h2-6,13H,1H3/b9-6-

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Potential Energy
Epot(MMFF94)=57.8056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -3.876  SlogP: 2.2232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207162  Sterimol/B1: 2.32375  Sterimol/B2: 3.32376  Sterimol/B3: 4.01064
  Sterimol/B4: 5.10742  Sterimol/L: 13.1408 
 
 Surface and Volume Properties
  Accessible surface: 433.615  Positive charged surface: 218.131  Negative charged surface: 215.484  Volume: 214.875
  Hydrophobic surface: 242.845  Hydrophilic surface: 190.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.