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ENAMINE-ZINC02649051

 MMsINC code: MMs01274109
Type: Neutral
Formula: C17H17NO5S3
SMILES:   s1cccc1/C(=C\c1sccc1)/C(OCC(=O)NC1CCS(=O)(=O)C1)=O
InChI:   InChI=1/C17H17NO5S3/c19-16(18-12-5-8-26(21,22)11-12)10-23-17(20)14(15-4-2-7-25-15)9-13-3-1-6-24-13/h1-4,6-7,9,12H,5,8,10-11H2,(H,18,19)/b14-9+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.523 g/mol  logS: -4.29761  SlogP: 2.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325275  Sterimol/B1: 3.59314  Sterimol/B2: 3.78111  Sterimol/B3: 4.18144
  Sterimol/B4: 6.06839  Sterimol/L: 19.2908 
 
 Surface and Volume Properties
  Accessible surface: 641.901  Positive charged surface: 336.674  Negative charged surface: 305.227  Volume: 340.75
  Hydrophobic surface: 488.472  Hydrophilic surface: 153.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.