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ACROSORGANICS-ZINC01544807

 MMsINC code: MMs00009117
Type: Ionized
Formula: C8H13O2S2-
SMILES:   S1SCCC1CCCCC(=O)[O-]
InChI:   InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.84731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: -2.78035  SlogP: 1.4504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538063  Sterimol/B1: 2.61938  Sterimol/B2: 2.63546  Sterimol/B3: 3.21085
  Sterimol/B4: 4.50908  Sterimol/L: 14.0932 
 
 Surface and Volume Properties
  Accessible surface: 407.211  Positive charged surface: 231.149  Negative charged surface: 176.062  Volume: 186.875
  Hydrophobic surface: 219.986  Hydrophilic surface: 187.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00009116
ACROSORGANICS-ZINC01544807