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COMGENEX-ZINC06690503

 MMsINC code: MMs01185920
Type: Ionized
Formula: C18H16FN4O2S-
SMILES:   S=C(Nc1ccccc1F)NCc1nc2cc(ccc2n1CC)C(=O)[O-]
InChI:   InChI=1/C18H17FN4O2S/c1-2-23-15-8-7-11(17(24)25)9-14(15)21-16(23)10-20-18(26)22-13-6-4-3-5-12(13)19/h3-9H,2,10H2,1H3,(H,24,25)(H2,20,22,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.416 g/mol  logS: -5.4103  SlogP: 2.5782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865789  Sterimol/B1: 2.44038  Sterimol/B2: 3.39498  Sterimol/B3: 5.96713
  Sterimol/B4: 6.34383  Sterimol/L: 19.1546 
 
 Surface and Volume Properties
  Accessible surface: 613.838  Positive charged surface: 301.509  Negative charged surface: 312.329  Volume: 334.125
  Hydrophobic surface: 395.919  Hydrophilic surface: 217.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01185919
COMGENEX-ZINC06690503