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PUBCHEM-ZINC02973990

 MMsINC code: MMs02970615
Type: Neutral
Formula: C21H17FN4O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)C1=Nc2c(cccc2)C(=O)N1CCc1[nH]cnc1
InChI:   InChI=1/C21H17FN4O2S/c22-15-7-5-14(6-8-15)19(27)12-29-21-25-18-4-2-1-3-17(18)20(28)26(21)10-9-16-11-23-13-24-16/h1-8,11,13H,9-10,12H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.457 g/mol  logS: -6.11404  SlogP: 3.85087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167422  Sterimol/B1: 2.42889  Sterimol/B2: 2.57908  Sterimol/B3: 2.9021
  Sterimol/B4: 12.7056  Sterimol/L: 17.1455 
 
 Surface and Volume Properties
  Accessible surface: 659.636  Positive charged surface: 398.98  Negative charged surface: 260.656  Volume: 362.5
  Hydrophobic surface: 528.179  Hydrophilic surface: 131.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02970616
PUBCHEM-ZINC02973990