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ACROSORGANICS-ZINC01680382

 MMsINC code: MMs00010723
Type: Tautomer
Formula: C10H8S
SMILES:   Sc1cc2c(cc1)cccc2
InChI:   InChI=1/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.24 g/mol  logS: -4.28074  SlogP: 3.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127171  Sterimol/B1: 2.20301  Sterimol/B2: 2.57884  Sterimol/B3: 3.7991
  Sterimol/B4: 4.44652  Sterimol/L: 11.2659 
 
 Surface and Volume Properties
  Accessible surface: 349.281  Positive charged surface: 160.622  Negative charged surface: 177.587  Volume: 159.625
  Hydrophobic surface: 296.467  Hydrophilic surface: 52.814
 
 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:


MMs00010722
ACROSORGANICS-ZINC01680382