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CHEMDIV-ZINC02941475

 MMsINC code: MMs00895642
Type: Neutral
Formula: C23H20FN3S
SMILES:   S(Cc1ccc(F)cc1)c1nc(NCCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C23H20FN3S/c24-19-12-10-18(11-13-19)16-28-23-26-21-9-5-4-8-20(21)22(27-23)25-15-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.498 g/mol  logS: -7.75753  SlogP: 5.98217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560098  Sterimol/B1: 2.46613  Sterimol/B2: 3.61928  Sterimol/B3: 3.6208
  Sterimol/B4: 11.3615  Sterimol/L: 17.4471 
 
 Surface and Volume Properties
  Accessible surface: 696.784  Positive charged surface: 381.447  Negative charged surface: 309.383  Volume: 370.875
  Hydrophobic surface: 608.853  Hydrophilic surface: 87.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.