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COMGENEX-ZINC04780652

 MMsINC code: MMs01159699
Type: Neutral
Formula: C23H27FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1-c1ccc(cc1)C)CNC(=O)CCCCC
InChI:   InChI=1/C23H27FN4OS/c1-3-4-5-6-22(29)25-15-21-26-27-23(28(21)20-13-7-17(2)8-14-20)30-16-18-9-11-19(24)12-10-18/h7-14H,3-6,15-16H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=69.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -7.59393  SlogP: 5.73642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702734  Sterimol/B1: 2.89879  Sterimol/B2: 3.04954  Sterimol/B3: 5.99005
  Sterimol/B4: 8.44134  Sterimol/L: 22.9938 
 
 Surface and Volume Properties
  Accessible surface: 768.874  Positive charged surface: 477.093  Negative charged surface: 291.781  Volume: 415.875
  Hydrophobic surface: 626.954  Hydrophilic surface: 141.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.