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MAYBRIDGE-ZINC04361653

 MMsINC code: MMs02170658
Type: Neutral
Formula: C13H17NO4S3
SMILES:   s1c(c2c(C=CCC2)c1S(=NS(=O)(=O)C)C)C(OCC)=O
InChI:   InChI=1/C13H17NO4S3/c1-4-18-12(15)11-9-7-5-6-8-10(9)13(19-11)20(2)14-21(3,16)17/h6,8H,4-5,7H2,1-3H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.48 g/mol  logS: -4.1888  SlogP: 2.73947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12137  Sterimol/B1: 2.01553  Sterimol/B2: 3.84223  Sterimol/B3: 4.80197
  Sterimol/B4: 9.16356  Sterimol/L: 15.1223 
 
 Surface and Volume Properties
  Accessible surface: 573.133  Positive charged surface: 339.912  Negative charged surface: 233.221  Volume: 293.375
  Hydrophobic surface: 439.85  Hydrophilic surface: 133.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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.