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ANALYTICONDISCOVERY-ZINC08296684

 MMsINC code: MMs00039512
Type: Neutral
Formula: C23H18FN3O3S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1F
InChI:   InChI=1/C23H18FN3O3S/c24-16-5-2-1-4-14(16)13-7-8-17-15(12-13)23(30)27-10-9-18(20(27)22(29)25-17)26-21(28)19-6-3-11-31-19/h1-8,11-12,18,20H,9-10H2,(H,25,29)(H,26,28)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.479 g/mol  logS: -6.59506  SlogP: 3.5194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798365  Sterimol/B1: 2.53204  Sterimol/B2: 5.4077  Sterimol/B3: 5.85039
  Sterimol/B4: 5.88733  Sterimol/L: 19.77 
 
 Surface and Volume Properties
  Accessible surface: 677.698  Positive charged surface: 344.592  Negative charged surface: 328.032  Volume: 383.75
  Hydrophobic surface: 549.788  Hydrophilic surface: 127.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.