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PUBCHEM-ZINC02841547

 MMsINC code: MMs02935416
Type: Neutral
Formula: C20H18Cl2FN5O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(C)c1nnc(SCC(=O)Nc2ccccc2F)n1C
InChI:   InChI=1/C20H18Cl2FN5O2S/c1-11(24-19(30)13-8-7-12(21)9-14(13)22)18-26-27-20(28(18)2)31-10-17(29)25-16-6-4-3-5-15(16)23/h3-9,11H,10H2,1-2H3,(H,24,30)(H,25,29)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=85.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.367 g/mol  logS: -7.33358  SlogP: 4.9375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026504  Sterimol/B1: 2.35605  Sterimol/B2: 2.89232  Sterimol/B3: 5.16638
  Sterimol/B4: 8.79231  Sterimol/L: 22.5333 
 
 Surface and Volume Properties
  Accessible surface: 752.996  Positive charged surface: 367.032  Negative charged surface: 385.964  Volume: 403
  Hydrophobic surface: 595.91  Hydrophilic surface: 157.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.