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ALFAAESAR-ZINC05240311

 MMsINC code: MMs00025829
Type: Neutral
Formula: C15H17NO6S2
SMILES:   S(CCC(NC(OCC=1S(=O)(=O)c2c(C=1)cccc2)=O)C(O)=O)C
InChI:   InChI=1/C15H17NO6S2/c1-23-7-6-12(14(17)18)16-15(19)22-9-11-8-10-4-2-3-5-13(10)24(11,20)21/h2-5,8,12H,6-7,9H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=35.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.434 g/mol  logS: -3.65822  SlogP: 1.7473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066378  Sterimol/B1: 2.32432  Sterimol/B2: 3.72537  Sterimol/B3: 4.35705
  Sterimol/B4: 8.93731  Sterimol/L: 17.1109 
 
 Surface and Volume Properties
  Accessible surface: 623.022  Positive charged surface: 324.691  Negative charged surface: 298.331  Volume: 312.75
  Hydrophobic surface: 373.2  Hydrophilic surface: 249.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00025830
ALFAAESAR-ZINC05240311