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NCID-ZINC05812603

 MMsINC code: MMs02501681
Type: Ionized
Formula: C11H15O2S3-
SMILES:   S(SCCCCCS(=O)[O-])c1ccccc1
InChI:   InChI=1/C11H16O2S3/c12-16(13)10-6-2-5-9-14-15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=12.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.437 g/mol  logS: -4.35694  SlogP: 3.4763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468408  Sterimol/B1: 2.89686  Sterimol/B2: 2.98578  Sterimol/B3: 4.07266
  Sterimol/B4: 6.18413  Sterimol/L: 16.1458 
 
 Surface and Volume Properties
  Accessible surface: 508.613  Positive charged surface: 266.026  Negative charged surface: 242.587  Volume: 249.125
  Hydrophobic surface: 395.287  Hydrophilic surface: 113.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02501680
NCID-ZINC05812603