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NCID-ZINC01653872

 MMsINC code: MMs02292765
Type: Tautomer
Formula: C14H10S
SMILES:   Sc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C14H10S/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -6.15862  SlogP: 4.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829815  Sterimol/B1: 2.42773  Sterimol/B2: 2.43519  Sterimol/B3: 3.29046
  Sterimol/B4: 6.08318  Sterimol/L: 12.0635 
 
 Surface and Volume Properties
  Accessible surface: 409.261  Positive charged surface: 190.145  Negative charged surface: 196.973  Volume: 210.5
  Hydrophobic surface: 371.426  Hydrophilic surface: 37.835
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02292764
NCID-ZINC01653872