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NCID-ZINC05812607

 MMsINC code: MMs02501685
Type: Ionized
Formula: C10H13O2S3-
SMILES:   S(SCCCS(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C10H14O2S3/c1-9-3-5-10(6-4-9)14-13-7-2-8-15(11)12/h3-6H,2,7-8H2,1H3,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=14.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.41 g/mol  logS: -4.42732  SlogP: 3.00452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0511084  Sterimol/B1: 2.93452  Sterimol/B2: 3.04461  Sterimol/B3: 4.01036
  Sterimol/B4: 5.62021  Sterimol/L: 15.0479 
 
 Surface and Volume Properties
  Accessible surface: 475.139  Positive charged surface: 239.203  Negative charged surface: 235.936  Volume: 231.25
  Hydrophobic surface: 361.756  Hydrophilic surface: 113.383
 
 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:


MMs02501684
NCID-ZINC05812607