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NCID-ZINC05812620

 MMsINC code: MMs02501689
Type: Ionized
Formula: C11H15O2S3-
SMILES:   S(SCCCCS(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C11H16O2S3/c1-10-4-6-11(7-5-10)15-14-8-2-3-9-16(12)13/h4-7H,2-3,8-9H2,1H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=14.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.437 g/mol  logS: -4.62909  SlogP: 3.39462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443661  Sterimol/B1: 2.96206  Sterimol/B2: 3.24452  Sterimol/B3: 4.03516
  Sterimol/B4: 6.04006  Sterimol/L: 16.4181 
 
 Surface and Volume Properties
  Accessible surface: 505.048  Positive charged surface: 271.301  Negative charged surface: 233.747  Volume: 249.625
  Hydrophobic surface: 393.172  Hydrophilic surface: 111.876
 
 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:


MMs02501688
NCID-ZINC05812620