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MAYBRIDGE-ZINC04377647

 MMsINC code: MMs02172819
Type: Neutral
Formula: C18H14S3
SMILES:   s1cc(c2c1cccc2)CSCc1c2c(sc1)cccc2
InChI:   InChI=1/C18H14S3/c1-3-7-17-15(5-1)13(11-20-17)9-19-10-14-12-21-18-8-4-2-6-16(14)18/h1-8,11-12H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.508 g/mol  logS: -7.11908  SlogP: 7.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590223  Sterimol/B1: 2.42772  Sterimol/B2: 2.83555  Sterimol/B3: 3.88247
  Sterimol/B4: 7.12522  Sterimol/L: 15.3588 
 
 Surface and Volume Properties
  Accessible surface: 555.34  Positive charged surface: 249.525  Negative charged surface: 296.863  Volume: 304.125
  Hydrophobic surface: 522.883  Hydrophilic surface: 32.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.