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MAYBRIDGE-ZINC04297055

 MMsINC code: MMs02163058
Type: Neutral
Formula: C17H21NO4S2
SMILES:   s1ccc(NS(=O)(=O)c2ccc(cc2)CCCCC)c1C(OC)=O
InChI:   InChI=1/C17H21NO4S2/c1-3-4-5-6-13-7-9-14(10-8-13)24(20,21)18-15-11-12-23-16(15)17(19)22-2/h7-12,18H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.49 g/mol  logS: -5.76992  SlogP: 4.06817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881298  Sterimol/B1: 4.24881  Sterimol/B2: 4.95663  Sterimol/B3: 5.478
  Sterimol/B4: 5.69238  Sterimol/L: 17.8396 
 
 Surface and Volume Properties
  Accessible surface: 624.175  Positive charged surface: 377.092  Negative charged surface: 247.083  Volume: 331.625
  Hydrophobic surface: 496.265  Hydrophilic surface: 127.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.