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COMGENEX-ZINC04875393

 MMsINC code: MMs01165106
Type: Neutral
Formula: C21H31FN4OS
SMILES:   s1nc(nc1N(C(CC)C)CCC(=O)NCCCCC)Cc1ccc(F)cc1
InChI:   InChI=1/C21H31FN4OS/c1-4-6-7-13-23-20(27)12-14-26(16(3)5-2)21-24-19(25-28-21)15-17-8-10-18(22)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -5.65033  SlogP: 4.56937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077093  Sterimol/B1: 3.59042  Sterimol/B2: 4.01135  Sterimol/B3: 4.22076
  Sterimol/B4: 8.89679  Sterimol/L: 20.3799 
 
 Surface and Volume Properties
  Accessible surface: 735.71  Positive charged surface: 514.86  Negative charged surface: 220.85  Volume: 406.75
  Hydrophobic surface: 598.234  Hydrophilic surface: 137.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.