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PUBCHEM-ZINC05933538

 MMsINC code: MMs03451438
Type: Neutral
Formula: C11H11NO2S2
SMILES:   S1SC(=CC=C1COc1cccnc1)CO
InChI:   InChI=1/C11H11NO2S2/c13-7-10-3-4-11(16-15-10)8-14-9-2-1-5-12-6-9/h1-6,13H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.346 g/mol  logS: -3.36184  SlogP: 2.6155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308809  Sterimol/B1: 2.27577  Sterimol/B2: 2.81942  Sterimol/B3: 4.2039
  Sterimol/B4: 4.41311  Sterimol/L: 16.1605 
 
 Surface and Volume Properties
  Accessible surface: 466.013  Positive charged surface: 268.191  Negative charged surface: 197.822  Volume: 222.875
  Hydrophobic surface: 379.445  Hydrophilic surface: 86.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.