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MAYBRIDGE-ZINC01037604

 MMsINC code: MMs02152285
Type: Neutral
Formula: C16H17NO5S2
SMILES:   s1cc(S(=O)(=O)C(C)C)c(N)c1C(OCC(=O)c1ccccc1)=O
InChI:   InChI=1/C16H17NO5S2/c1-10(2)24(20,21)13-9-23-15(14(13)17)16(19)22-8-12(18)11-6-4-3-5-7-11/h3-7,9-10H,8,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.446 g/mol  logS: -4.18852  SlogP: 2.5521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322865  Sterimol/B1: 3.12559  Sterimol/B2: 3.64149  Sterimol/B3: 4.42029
  Sterimol/B4: 5.47943  Sterimol/L: 19.1016 
 
 Surface and Volume Properties
  Accessible surface: 586.677  Positive charged surface: 297.381  Negative charged surface: 289.296  Volume: 315.75
  Hydrophobic surface: 394.106  Hydrophilic surface: 192.571
 
 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.