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CHEMDIV-ZINC04790861

MMsINC code: MMs00955991

Type: Ionized
Formula: C28H35FN5O5S+
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
NCCC[NH+]1CCOCC1
InChI:   InChI=1/C28H34FN5O5S/c29-24-8-3-4-9-25(24)32-12-14-34(15-13-32)40(37,38)26-20-33(28(36)23-7-2-1-6-22(23)26)21-27(35)30-10-5-11-31-16-18-39-19-17-31/h1-4,6-9,20H,5,10-19,21H2,(H,30,35)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.682 g/mol  logS: -4.47447  SlogP: 0.1533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135409  Sterimol/B1: 2.54455  Sterimol/B2: 3.1751  Sterimol/B3: 7.69241
  Sterimol/B4: 11.1043  Sterimol/L: 18.4777 
 
 Surface and Volume Properties
  Accessible surface: 840.182  Positive charged surface: 573.797  Negative charged surface: 266.385  Volume: 527.75
  Hydrophobic surface: 682.109  Hydrophilic surface: 158.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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MMs00955990
CHEMDIV-ZINC04790861