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MAYBRIDGE-ZINC01038662

MMsINC code: MMs02152858

Type: Neutral
Formula: C13H10N2O2S3
SMILES:   s1cccc1C(=O)\C(=C\N=S(=O)(C)c1ccsc1)\C#N
InChI:   InChI=1/C13H10N2O2S3/c1-20(17,11-4-6-18-9-11)15-8-10(7-14)13(16)12-3-2-5-19-12/h2-6,8-9H,1H3/b10-8+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=113.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.433 g/mol  logS: -3.48555  SlogP: 3.66178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609173  Sterimol/B1: 2.21706  Sterimol/B2: 3.1529  Sterimol/B3: 4.21396
  Sterimol/B4: 6.71439  Sterimol/L: 16.2261 
 
 Surface and Volume Properties
  Accessible surface: 524.374  Positive charged surface: 202.509  Negative charged surface: 321.865  Volume: 269.25
  Hydrophobic surface: 386.512  Hydrophilic surface: 137.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.