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ASINEX-ZINC00895315

 MMsINC code: MMs00211097
Type: Neutral
Formula: C21H22ClN3O4S
SMILES:   Clc1cc(NC(=S)N(CC2=Cc3cc(OC)c(OC)cc3NC2=O)CCO)ccc1
InChI:   InChI=1/C21H22ClN3O4S/c1-28-18-9-13-8-14(20(27)24-17(13)11-19(18)29-2)12-25(6-7-26)21(30)23-16-5-3-4-15(22)10-16/h3-5,8-11,26H,6-7,12H2,1-2H3,(H,23,30)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.943 g/mol  logS: -6.04253  SlogP: 3.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100649  Sterimol/B1: 2.40119  Sterimol/B2: 2.74001  Sterimol/B3: 5.61275
  Sterimol/B4: 9.48585  Sterimol/L: 17.0062 
 
 Surface and Volume Properties
  Accessible surface: 701.667  Positive charged surface: 462.316  Negative charged surface: 239.35  Volume: 397.875
  Hydrophobic surface: 544.542  Hydrophilic surface: 157.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.