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ASINEX-ZINC01379047

 MMsINC code: MMs00251878
Type: Neutral
Formula: C20H16ClN3O4S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc(C(=O)Nc2cc3OCCOc3cc2)c(n1)C
InChI:   InChI=1/C20H16ClN3O4S/c1-11-17(19(26)23-14-6-7-15-16(10-14)28-9-8-27-15)29-20(22-11)24-18(25)12-2-4-13(21)5-3-12/h2-7,10H,8-9H2,1H3,(H,23,26)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=99.6444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.884 g/mol  logS: -6.24643  SlogP: 4.38072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136225  Sterimol/B1: 2.23881  Sterimol/B2: 2.62061  Sterimol/B3: 3.63056
  Sterimol/B4: 8.12638  Sterimol/L: 22.8903 
 
 Surface and Volume Properties
  Accessible surface: 677.484  Positive charged surface: 377.943  Negative charged surface: 299.541  Volume: 364.875
  Hydrophobic surface: 557.809  Hydrophilic surface: 119.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.