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NCID-ZINC01638758

 MMsINC code: MMs02281150
Type: Neutral
Formula: C13H10OS2
SMILES:   s1c2c(cc1C(O)c1sccc1)cccc2
InChI:   InChI=1/C13H10OS2/c14-13(11-6-3-7-15-11)12-8-9-4-1-2-5-10(9)16-12/h1-8,13-14H/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=42.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -4.38382  SlogP: 4.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131643  Sterimol/B1: 2.91857  Sterimol/B2: 3.58903  Sterimol/B3: 4.25336
  Sterimol/B4: 4.93033  Sterimol/L: 12.9698 
 
 Surface and Volume Properties
  Accessible surface: 444.442  Positive charged surface: 196.402  Negative charged surface: 242.504  Volume: 223.5
  Hydrophobic surface: 403.96  Hydrophilic surface: 40.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.