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NCID-ZINC01584699

 MMsINC code: MMs02241281
Type: Ionized
Formula: C12H20O4S2-2
SMILES:   S(C(C(=O)[O-])C)CCCCCCSC(C(=O)[O-])C
InChI:   InChI=1/C12H22O4S2/c1-9(11(13)14)17-7-5-3-4-6-8-18-10(2)12(15)16/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.42 g/mol  logS: -3.54838  SlogP: 0.29  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245429  Sterimol/B1: 2.79386  Sterimol/B2: 2.8978  Sterimol/B3: 3.07925
  Sterimol/B4: 5.24296  Sterimol/L: 19.4331 
 
 Surface and Volume Properties
  Accessible surface: 572.486  Positive charged surface: 326.479  Negative charged surface: 246.007  Volume: 275.625
  Hydrophobic surface: 304.368  Hydrophilic surface: 268.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02241280
NCID-ZINC01584699