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COMGENEX-ZINC04707847

 MMsINC code: MMs01153280
Type: Neutral
Formula: C20H29FN2O2S
SMILES:   S1CC(N(C(=O)CCC)C1c1cc(F)ccc1)C(=O)NCCCCCC
InChI:   InChI=1/C20H29FN2O2S/c1-3-5-6-7-12-22-19(25)17-14-26-20(23(17)18(24)9-4-2)15-10-8-11-16(21)13-15/h8,10-11,13,17,20H,3-7,9,12,14H2,1-2H3,(H,22,25)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.528 g/mol  logS: -5.71301  SlogP: 4.3604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733639  Sterimol/B1: 4.11303  Sterimol/B2: 5.21543  Sterimol/B3: 5.42401
  Sterimol/B4: 6.27486  Sterimol/L: 20.1367 
 
 Surface and Volume Properties
  Accessible surface: 686.393  Positive charged surface: 459.705  Negative charged surface: 226.688  Volume: 375.375
  Hydrophobic surface: 553.132  Hydrophilic surface: 133.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.