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PUBCHEM-ZINC04529887

 MMsINC code: MMs03129279
Type: Neutral
Formula: C11H13NO3S3
SMILES:   S1CCN=C1SCCS(Oc1ccccc1)(=O)=O
InChI:   InChI=1/C11H13NO3S3/c13-18(14,15-10-4-2-1-3-5-10)9-8-17-11-12-6-7-16-11/h1-5H,6-9H2

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Potential Energy
Epot(MMFF94)=44.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.427 g/mol  logS: -4.32899  SlogP: 2.2312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687487  Sterimol/B1: 2.77421  Sterimol/B2: 2.84803  Sterimol/B3: 4.49141
  Sterimol/B4: 6.0661  Sterimol/L: 15.4977 
 
 Surface and Volume Properties
  Accessible surface: 510.553  Positive charged surface: 268.078  Negative charged surface: 242.475  Volume: 251.75
  Hydrophobic surface: 336.839  Hydrophilic surface: 173.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.