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COMGENEX-ZINC06838013

 MMsINC code: MMs01216151
Type: Neutral
Formula: C20H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NCCC
InChI:   InChI=1/C20H27FN2O2S/c1-2-12-22-18(24)17-13-26-20(15-6-4-3-5-7-15)23(17)19(25)14-8-10-16(21)11-9-14/h8-11,15,17,20H,2-7,12-13H2,1H3,(H,22,24)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.512 g/mol  logS: -5.61737  SlogP: 3.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871766  Sterimol/B1: 3.43962  Sterimol/B2: 4.65475  Sterimol/B3: 5.04907
  Sterimol/B4: 6.63468  Sterimol/L: 16.6627 
 
 Surface and Volume Properties
  Accessible surface: 619.994  Positive charged surface: 408.272  Negative charged surface: 211.722  Volume: 356.75
  Hydrophobic surface: 516.642  Hydrophilic surface: 103.352
 
 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.