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NANOSIN-ZINC01557056

 MMsINC code: MMs02199005
Type: Neutral
Formula: C13H12O3S
SMILES:   S(Oc1ccccc1)(=O)(=O)Cc1ccccc1
InChI:   InChI=1/C13H12O3S/c14-17(15,11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -3.42625  SlogP: 2.8618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111886  Sterimol/B1: 3.19762  Sterimol/B2: 3.27676  Sterimol/B3: 4.06331
  Sterimol/B4: 5.33821  Sterimol/L: 13.4405 
 
 Surface and Volume Properties
  Accessible surface: 445.664  Positive charged surface: 220.796  Negative charged surface: 224.868  Volume: 225.75
  Hydrophobic surface: 380.942  Hydrophilic surface: 64.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.