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COMGENEX-ZINC06735294

 MMsINC code: MMs01197631
Type: Neutral
Formula: C17H22FN3OS2
SMILES:   s1c(nnc1SCc1cc(F)ccc1)NC(=O)C(CCCC)CC
InChI:   InChI=1/C17H22FN3OS2/c1-3-5-8-13(4-2)15(22)19-16-20-21-17(24-16)23-11-12-7-6-9-14(18)10-12/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,19,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -7.68298  SlogP: 5.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289789  Sterimol/B1: 2.20822  Sterimol/B2: 3.52768  Sterimol/B3: 3.56205
  Sterimol/B4: 9.06452  Sterimol/L: 19.3784 
 
 Surface and Volume Properties
  Accessible surface: 666.841  Positive charged surface: 379.984  Negative charged surface: 286.857  Volume: 343.125
  Hydrophobic surface: 504.11  Hydrophilic surface: 162.731
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.