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PUBCHEM-ZINC05376169

 MMsINC code: MMs03250418
Type: Ionized
Formula: C8H14NO4S3-
SMILES:   S(CCCS(=O)(=O)[O-])C(=S)N1CCOCC1
InChI:   InChI=1/C8H15NO4S3/c10-16(11,12)7-1-6-15-8(14)9-2-4-13-5-3-9/h1-7H2,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.401 g/mol  logS: -2.76218  SlogP: 0.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10067  Sterimol/B1: 3.19031  Sterimol/B2: 3.70727  Sterimol/B3: 4.86941
  Sterimol/B4: 4.9701  Sterimol/L: 13.5659 
 
 Surface and Volume Properties
  Accessible surface: 471.336  Positive charged surface: 247.857  Negative charged surface: 223.479  Volume: 230.75
  Hydrophobic surface: 243.216  Hydrophilic surface: 228.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs03250417
PUBCHEM-ZINC05376169