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ENAMINE-ZINC02633359

 MMsINC code: MMs01263843
Type: Neutral
Formula: C21H15ClF3N3O3S
SMILES:   Clc1cc(cnc1NC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1)C(F)(F)F
InChI:   InChI=1/C21H15ClF3N3O3S/c22-17-11-15(21(23,24)25)12-26-19(17)27-20(29)14-5-3-6-16(10-14)32(30,31)28-9-8-13-4-1-2-7-18(13)28/h1-7,10-12H,8-9H2,(H,26,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.882 g/mol  logS: -6.12012  SlogP: 5.06897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536277  Sterimol/B1: 2.51789  Sterimol/B2: 3.2784  Sterimol/B3: 4.98354
  Sterimol/B4: 9.69563  Sterimol/L: 17.9599 
 
 Surface and Volume Properties
  Accessible surface: 680.987  Positive charged surface: 295.753  Negative charged surface: 385.235  Volume: 381.375
  Hydrophobic surface: 476.822  Hydrophilic surface: 204.165
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.