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PUBCHEM-ZINC02001330

 MMsINC code: MMs02843609
Type: Ionized
Formula: C12H20NO3S2-
SMILES:   S1SCCC1CCCCC(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C12H21NO3S2/c14-11(13-8-3-6-12(15)16)5-2-1-4-10-7-9-17-18-10/h10H,1-9H2,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.10403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.428 g/mol  logS: -3.03661  SlogP: 1.3468  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193159  Sterimol/B1: 2.48289  Sterimol/B2: 3.13537  Sterimol/B3: 3.45695
  Sterimol/B4: 4.32495  Sterimol/L: 20.3088 
 
 Surface and Volume Properties
  Accessible surface: 557.05  Positive charged surface: 348.9  Negative charged surface: 208.151  Volume: 271.25
  Hydrophobic surface: 321.771  Hydrophilic surface: 235.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02843608
PUBCHEM-ZINC02001330