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CHEMBRIDGE-ZINC02674836

 MMsINC code: MMs00713113
Type: Neutral
Formula: C18H16N2S3
SMILES:   s1c2c(nc1CCSCCc1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C18H16N2S3/c1-3-7-15-13(5-1)19-17(22-15)9-11-21-12-10-18-20-14-6-2-4-8-16(14)23-18/h1-8H,9-12H2

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Potential Energy
Epot(MMFF94)=55.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.538 g/mol  logS: -5.27502  SlogP: 5.42434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486592  Sterimol/B1: 2.36129  Sterimol/B2: 2.99574  Sterimol/B3: 4.90103
  Sterimol/B4: 6.17054  Sterimol/L: 19.7606 
 
 Surface and Volume Properties
  Accessible surface: 635.44  Positive charged surface: 349.695  Negative charged surface: 285.745  Volume: 327.375
  Hydrophobic surface: 564.45  Hydrophilic surface: 70.99
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.