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PUBCHEM-ZINC00664141

 MMsINC code: MMs02722924
Type: Neutral
Formula: C24H19ClF3N5O2S
SMILES:   Clc1ccc(NC(=O)CSc2nnc(n2-c2ccc(OCC)cc2)-c2ccncc2)cc1C(F)(F)F
InChI:   InChI=1/C24H19ClF3N5O2S/c1-2-35-18-6-4-17(5-7-18)33-22(15-9-11-29-12-10-15)31-32-23(33)36-14-21(34)30-16-3-8-20(25)19(13-16)24(26,27)28/h3-13H,2,14H2,1H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.962 g/mol  logS: -8.91677  SlogP: 6.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314686  Sterimol/B1: 2.24925  Sterimol/B2: 2.93515  Sterimol/B3: 4.31713
  Sterimol/B4: 12.1355  Sterimol/L: 20.218 
 
 Surface and Volume Properties
  Accessible surface: 795.054  Positive charged surface: 415.708  Negative charged surface: 379.346  Volume: 447.375
  Hydrophobic surface: 546.205  Hydrophilic surface: 248.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.