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NCID-ZINC01865933

 MMsINC code: MMs02375132
Type: Neutral
Formula: C23H17ClFN3O3S
SMILES:   Clc1n(c2c(cccc2)c1\C=N\NS(=O)(=O)c1ccc(cc1)C)C(=O)c1ccc(F)cc
1
InChI:   InChI=1/C23H17ClFN3O3S/c1-15-6-12-18(13-7-15)32(30,31)27-26-14-20-19-4-2-3-5-21(19)28(22(20)24)23(29)16-8-10-17(25)11-9-16/h2-14,27H,1H3/b26-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.924 g/mol  logS: -7.66621  SlogP: 4.74312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147798  Sterimol/B1: 2.20122  Sterimol/B2: 4.25028  Sterimol/B3: 7.3429
  Sterimol/B4: 8.65738  Sterimol/L: 15.5275 
 
 Surface and Volume Properties
  Accessible surface: 702.229  Positive charged surface: 318.268  Negative charged surface: 379.307  Volume: 401.5
  Hydrophobic surface: 567.7  Hydrophilic surface: 134.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.