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CHEMDIV-ZINC03023606

 MMsINC code: MMs00903653
Type: Neutral
Formula: C22H19ClF2N4O3S
SMILES:   Clc1cc(F)c(NC(=O)c2cc(S(=O)(=O)N3CCN(CC3)c3ncccc3)ccc2F)cc1
InChI:   InChI=1/C22H19ClF2N4O3S/c23-15-4-7-20(19(25)13-15)27-22(30)17-14-16(5-6-18(17)24)33(31,32)29-11-9-28(10-12-29)21-3-1-2-8-26-21/h1-8,13-14H,9-12H2,(H,27,30)

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Potential Energy
Epot(MMFF94)=140.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.934 g/mol  logS: -5.51639  SlogP: 3.7764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138998  Sterimol/B1: 3.39289  Sterimol/B2: 3.60758  Sterimol/B3: 5.85852
  Sterimol/B4: 8.78214  Sterimol/L: 18.1913 
 
 Surface and Volume Properties
  Accessible surface: 704.378  Positive charged surface: 370.049  Negative charged surface: 334.33  Volume: 407.625
  Hydrophobic surface: 597.053  Hydrophilic surface: 107.325
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.