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CHEMSTAR-ZINC04109832

 MMsINC code: MMs01104075
Type: Neutral
Formula: C21H19ClF3N3OS
SMILES:   Clc1ccc(cc1)\C=C\C(=O)NC(=S)Nc1cc(ccc1N1CCCC1)C(F)(F)F
InChI:   InChI=1/C21H19ClF3N3OS/c22-16-7-3-14(4-8-16)5-10-19(29)27-20(30)26-17-13-15(21(23,24)25)6-9-18(17)28-11-1-2-12-28/h3-10,13H,1-2,11-12H2,(H2,26,27,29,30)/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.916 g/mol  logS: -7.59481  SlogP: 5.7969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357057  Sterimol/B1: 2.57179  Sterimol/B2: 4.07061  Sterimol/B3: 5.6038
  Sterimol/B4: 6.22158  Sterimol/L: 19.7485 
 
 Surface and Volume Properties
  Accessible surface: 702.521  Positive charged surface: 333.651  Negative charged surface: 368.87  Volume: 385.125
  Hydrophobic surface: 481.986  Hydrophilic surface: 220.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.