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KEYORGANICS-ZINC04091834

 MMsINC code: MMs02122419
Type: Neutral
Formula: C16H13NOS2
SMILES:   s1c2c(nc1SC1c3c(CC1O)cccc3)cccc2
InChI:   InChI=1/C16H13NOS2/c18-13-9-10-5-1-2-6-11(10)15(13)20-16-17-12-7-3-4-8-14(12)19-16/h1-8,13,15,18H,9H2/t13-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -5.44236  SlogP: 4.14217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619465  Sterimol/B1: 3.27822  Sterimol/B2: 3.42185  Sterimol/B3: 3.54317
  Sterimol/B4: 5.1294  Sterimol/L: 16.4501 
 
 Surface and Volume Properties
  Accessible surface: 510.414  Positive charged surface: 269.529  Negative charged surface: 240.886  Volume: 273
  Hydrophobic surface: 404.17  Hydrophilic surface: 106.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.