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NCID-ZINC05330018

 MMsINC code: MMs02452010
Type: Neutral
Formula: C18H30O8S2
SMILES:   S(C(SCC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C)CC
InChI:   InChI=1/C18H30O8S2/c1-8-27-18(28-9-2)17(26-14(7)22)16(25-13(6)21)15(24-12(5)20)10(3)23-11(4)19/h10,15-18H,8-9H2,1-7H3/t10-,15-,16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.562 g/mol  logS: -4.09878  SlogP: 2.5654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424736  Sterimol/B1: 3.84463  Sterimol/B2: 5.09002  Sterimol/B3: 6.51469
  Sterimol/B4: 8.4608  Sterimol/L: 14.2484 
 
 Surface and Volume Properties
  Accessible surface: 674.979  Positive charged surface: 414.115  Negative charged surface: 260.865  Volume: 405.75
  Hydrophobic surface: 492.994  Hydrophilic surface: 181.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.