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COMGENEX-ZINC04584237

 MMsINC code: MMs01148847
Type: Neutral
Formula: C18H23FN4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NCCC)Cc1ccc(F)cc1
InChI:   InChI=1/C18H23FN4OS/c1-2-9-20-17(24)14-4-3-10-23(12-14)18-21-16(22-25-18)11-13-5-7-15(19)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,20,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.19064  SlogP: 3.01057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501246  Sterimol/B1: 2.39722  Sterimol/B2: 3.49902  Sterimol/B3: 4.43365
  Sterimol/B4: 7.62878  Sterimol/L: 18.8462 
 
 Surface and Volume Properties
  Accessible surface: 636.603  Positive charged surface: 448.145  Negative charged surface: 188.458  Volume: 342.25
  Hydrophobic surface: 533.665  Hydrophilic surface: 102.938
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.