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NCID-ZINC01760695

 MMsINC code: MMs02367115
Type: Neutral
Formula: C10H12O4S2
SMILES:   S(SCC(OCC)=O)(=O)(=O)c1ccccc1
InChI:   InChI=1/C10H12O4S2/c1-2-14-10(11)8-15-16(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -3.36475  SlogP: 1.6716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628799  Sterimol/B1: 3.19473  Sterimol/B2: 3.29129  Sterimol/B3: 4.04768
  Sterimol/B4: 5.74287  Sterimol/L: 14.3844 
 
 Surface and Volume Properties
  Accessible surface: 457.843  Positive charged surface: 245.652  Negative charged surface: 212.191  Volume: 222
  Hydrophobic surface: 315.726  Hydrophilic surface: 142.117
 
 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.