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OTAVA-ZINC00937544

 MMsINC code: MMs02556502
Type: Neutral
Formula: C21H26N2O5S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1
InChI:   InChI=1/C21H26N2O5S2/c1-4-28-21(25)18-14(2)15(3)29-20(18)22-19(24)16-9-8-10-17(13-16)30(26,27)23-11-6-5-7-12-23/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.58 g/mol  logS: -5.17039  SlogP: 3.96854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346161  Sterimol/B1: 2.43828  Sterimol/B2: 3.74725  Sterimol/B3: 4.31007
  Sterimol/B4: 10.2574  Sterimol/L: 18.4793 
 
 Surface and Volume Properties
  Accessible surface: 725.979  Positive charged surface: 435.057  Negative charged surface: 290.921  Volume: 406.375
  Hydrophobic surface: 586.834  Hydrophilic surface: 139.145
 
 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.