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PUBCHEM-ZINC01239048

 MMsINC code: MMs02791169
Type: Neutral
Formula: C18H19NO4S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(OC2CCCCC2)=O)C1=S
InChI:   InChI=1/C18H19NO4S2/c20-13-8-6-12(7-9-13)10-15-17(22)19(18(24)25-15)11-16(21)23-14-4-2-1-3-5-14/h6-10,14,20H,1-5,11H2/b15-10-

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Potential Energy
Epot(MMFF94)=72.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.485 g/mol  logS: -5.75531  SlogP: 3.4693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528315  Sterimol/B1: 2.5012  Sterimol/B2: 3.84622  Sterimol/B3: 4.2701
  Sterimol/B4: 7.48182  Sterimol/L: 19.4806 
 
 Surface and Volume Properties
  Accessible surface: 623.295  Positive charged surface: 354.526  Negative charged surface: 268.769  Volume: 337.5
  Hydrophobic surface: 411.721  Hydrophilic surface: 211.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.