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COMGENEX-ZINC06708481

 MMsINC code: MMs01190085
Type: Neutral
Formula: C19H20FN3O2S
SMILES:   S1C(C)C(=O)N(CCC(=O)NCc2ncccc2)C1c1ccccc1F
InChI:   InChI=1/C19H20FN3O2S/c1-13-18(25)23(19(26-13)15-7-2-3-8-16(15)20)11-9-17(24)22-12-14-6-4-5-10-21-14/h2-8,10,13,19H,9,11-12H2,1H3,(H,22,24)/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -3.78583  SlogP: 3.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865351  Sterimol/B1: 2.25471  Sterimol/B2: 3.37585  Sterimol/B3: 4.5004
  Sterimol/B4: 10.0737  Sterimol/L: 16.4543 
 
 Surface and Volume Properties
  Accessible surface: 640.904  Positive charged surface: 378.074  Negative charged surface: 262.83  Volume: 344.75
  Hydrophobic surface: 488.039  Hydrophilic surface: 152.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.