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NCID-ZINC01666650

 MMsINC code: MMs02302815
Type: Neutral
Formula: C10H14O3S
SMILES:   S(OCCCC)(=O)(=O)c1ccccc1
InChI:   InChI=1/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -2.82433  SlogP: 2.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11454  Sterimol/B1: 2.88545  Sterimol/B2: 3.03959  Sterimol/B3: 4.3416
  Sterimol/B4: 5.76463  Sterimol/L: 12.5893 
 
 Surface and Volume Properties
  Accessible surface: 427.43  Positive charged surface: 242.366  Negative charged surface: 185.063  Volume: 198.75
  Hydrophobic surface: 330.111  Hydrophilic surface: 97.319
 
 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.