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COMGENEX-ZINC04929272

 MMsINC code: MMs01170766
Type: Neutral
Formula: C22H30FN3O2S
SMILES:   s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CN(C(CC)C)C(=O)NCC
InChI:   InChI=1/C22H30FN3O2S/c1-5-16(3)26(22(28)24-6-2)15-21(27)25(14-20-12-7-17(4)29-20)13-18-8-10-19(23)11-9-18/h7-12,16H,5-6,13-15H2,1-4H3,(H,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.565 g/mol  logS: -4.69916  SlogP: 5.08722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997526  Sterimol/B1: 2.2099  Sterimol/B2: 4.33882  Sterimol/B3: 5.26422
  Sterimol/B4: 11.2292  Sterimol/L: 14.9877 
 
 Surface and Volume Properties
  Accessible surface: 700.313  Positive charged surface: 427.346  Negative charged surface: 272.967  Volume: 410.125
  Hydrophobic surface: 591.837  Hydrophilic surface: 108.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.