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NCID-ZINC01729212

 MMsINC code: MMs02352333
Type: Neutral
Formula: C9H14O4S3
SMILES:   S1CSCSC1(CCC(O)=O)CCC(O)=O
InChI:   InChI=1/C9H14O4S3/c10-7(11)1-3-9(4-2-8(12)13)15-5-14-6-16-9/h1-6H2,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.405 g/mol  logS: -2.34104  SlogP: 2.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170172  Sterimol/B1: 2.51582  Sterimol/B2: 3.71827  Sterimol/B3: 4.96021
  Sterimol/B4: 6.96087  Sterimol/L: 12.239 
 
 Surface and Volume Properties
  Accessible surface: 448.696  Positive charged surface: 247.221  Negative charged surface: 201.475  Volume: 230.25
  Hydrophobic surface: 136.92  Hydrophilic surface: 311.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02352334
NCID-ZINC01729212