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CHEMDIV-ZINC04660747

 MMsINC code: MMs00940228
Type: Neutral
Formula: C20H30FN3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(C(=O)NCCCN2CCOCC2)c(F)cc1
InChI:   InChI=1/C20H30FN3O4S/c1-16-4-2-9-24(15-16)29(26,27)17-5-6-19(21)18(14-17)20(25)22-7-3-8-23-10-12-28-13-11-23/h5-6,14,16H,2-4,7-13,15H2,1H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.541 g/mol  logS: -3.08661  SlogP: 1.6984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339068  Sterimol/B1: 2.53726  Sterimol/B2: 3.54786  Sterimol/B3: 4.79087
  Sterimol/B4: 8.47075  Sterimol/L: 19.6732 
 
 Surface and Volume Properties
  Accessible surface: 708.854  Positive charged surface: 514.749  Negative charged surface: 194.105  Volume: 393.5
  Hydrophobic surface: 578.193  Hydrophilic surface: 130.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00940229
CHEMDIV-ZINC04660747