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COMGENEX-ZINC04717049

 MMsINC code: MMs01154717
Type: Ionized
Formula: C21H28NO3S-
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C(C)(C)C)C1C1CCCCC1)C(=O)[O-]
InChI:   InChI=1/C21H29NO3S/c1-21(2,3)16-11-9-14(10-12-16)18(23)22-17(20(24)25)13-26-19(22)15-7-5-4-6-8-15/h9-12,15,17,19H,4-8,13H2,1-3H3,(H,24,25)/p-1/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -6.89671  SlogP: 3.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141258  Sterimol/B1: 3.31504  Sterimol/B2: 4.94214  Sterimol/B3: 6.4319
  Sterimol/B4: 6.44532  Sterimol/L: 14.2997 
 
 Surface and Volume Properties
  Accessible surface: 612.788  Positive charged surface: 394.524  Negative charged surface: 218.264  Volume: 371.875
  Hydrophobic surface: 437.444  Hydrophilic surface: 175.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01154716
COMGENEX-ZINC04717049