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NCID-ZINC04946659

 MMsINC code: MMs02418322
Type: Neutral
Formula: C12H26O4S3
SMILES:   S(C(C(O)C(O)C(O)CO)C(SCC)SCC)CC
InChI:   InChI=1/C12H26O4S3/c1-4-17-11(12(18-5-2)19-6-3)10(16)9(15)8(14)7-13/h8-16H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.534 g/mol  logS: -2.61838  SlogP: 1.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271491  Sterimol/B1: 2.26153  Sterimol/B2: 2.54289  Sterimol/B3: 6.81517
  Sterimol/B4: 8.7367  Sterimol/L: 14.0615 
 
 Surface and Volume Properties
  Accessible surface: 574.889  Positive charged surface: 398  Negative charged surface: 176.889  Volume: 310.375
  Hydrophobic surface: 317.184  Hydrophilic surface: 257.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.