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NCID-ZINC05812607

 MMsINC code: MMs02501684
Type: Neutral
Formula: C10H14O2S3
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)

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Potential Energy
Epot(MMFF94)=31.4144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.418 g/mol  logS: -4.3558  SlogP: 2.78142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898976  Sterimol/B1: 2.51648  Sterimol/B2: 3.60442  Sterimol/B3: 3.92255
  Sterimol/B4: 5.51807  Sterimol/L: 15.2341 
 
 Surface and Volume Properties
  Accessible surface: 479.643  Positive charged surface: 264.102  Negative charged surface: 215.541  Volume: 231.875
  Hydrophobic surface: 334.526  Hydrophilic surface: 145.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02501685
NCID-ZINC05812607