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ASINEX-ZINC00836978

 MMsINC code: MMs00186993
Type: Neutral
Formula: C22H20Cl3N3O3S
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1cc(OC)c(OC)cc1)NC(=S)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H20Cl3N3O3S/c1-30-17-11-10-14(12-18(17)31-2)19(29)27-20(22(23,24)25)28-21(32)26-16-9-5-7-13-6-3-4-8-15(13)16/h3-12,20H,1-2H3,(H,27,29)(H2,26,28,32)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.845 g/mol  logS: -8.85243  SlogP: 5.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693112  Sterimol/B1: 2.3134  Sterimol/B2: 6.09022  Sterimol/B3: 6.1948
  Sterimol/B4: 7.36374  Sterimol/L: 20.2732 
 
 Surface and Volume Properties
  Accessible surface: 753.566  Positive charged surface: 374.181  Negative charged surface: 368.565  Volume: 434
  Hydrophobic surface: 503.036  Hydrophilic surface: 250.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.