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ALFAAESAR-ZINC02027393

 MMsINC code: MMs00022398
Type: Ionized
Formula: C7H10O4S2-2
SMILES:   S(CCC(=O)[O-])CSCCC(=O)[O-]
InChI:   InChI=1/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.92876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.285 g/mol  logS: -1.55622  SlogP: -1.3097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791392  Sterimol/B1: 2.69675  Sterimol/B2: 3.50067  Sterimol/B3: 3.9102
  Sterimol/B4: 4.80964  Sterimol/L: 12.9445 
 
 Surface and Volume Properties
  Accessible surface: 419.208  Positive charged surface: 209.404  Negative charged surface: 209.803  Volume: 185.625
  Hydrophobic surface: 153.701  Hydrophilic surface: 265.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00022397
ALFAAESAR-ZINC02027393