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PUBCHEM-ZINC03040382

 MMsINC code: MMs02984595
Type: Neutral
Formula: C13H16O4S
SMILES:   S(O)(=O)(=O)CCCCOCC#Cc1ccccc1
InChI:   InChI=1/C13H16O4S/c14-18(15,16)12-5-4-10-17-11-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-5,10-12H2,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=15.9754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.333 g/mol  logS: -2.85341  SlogP: 1.15701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013081  Sterimol/B1: 3.04589  Sterimol/B2: 3.04824  Sterimol/B3: 3.3921
  Sterimol/B4: 4.77513  Sterimol/L: 19.2447 
 
 Surface and Volume Properties
  Accessible surface: 552.771  Positive charged surface: 311.009  Negative charged surface: 241.762  Volume: 253.5
  Hydrophobic surface: 387.626  Hydrophilic surface: 165.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02984596
PUBCHEM-ZINC03040382