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ASINEX-ZINC00891136

 MMsINC code: MMs00209453
Type: Neutral
Formula: C21H20ClN3O4S
SMILES:   Clc1cc(NC(=S)N(Cc2cc3c(nc2O)cc2OCCOc2c3)CCO)ccc1
InChI:   InChI=1/C21H20ClN3O4S/c22-15-2-1-3-16(10-15)23-21(30)25(4-5-26)12-14-8-13-9-18-19(29-7-6-28-18)11-17(13)24-20(14)27/h1-3,8-11,26H,4-7,12H2,(H,23,30)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.927 g/mol  logS: -5.86288  SlogP: 3.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841536  Sterimol/B1: 2.8633  Sterimol/B2: 3.51483  Sterimol/B3: 5.75768
  Sterimol/B4: 9.09585  Sterimol/L: 16.0596 
 
 Surface and Volume Properties
  Accessible surface: 678.415  Positive charged surface: 417.047  Negative charged surface: 256.079  Volume: 387.75
  Hydrophobic surface: 500.669  Hydrophilic surface: 177.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.