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ASINEX-ZINC00791298

 MMsINC code: MMs00164976
Type: Neutral
Formula: C22H18ClN3O3S
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)N=CN(CC(=O)Nc1ccccc1OCC)C2=O
InChI:   InChI=1/C22H18ClN3O3S/c1-2-29-18-6-4-3-5-17(18)25-19(27)11-26-13-24-21-20(22(26)28)16(12-30-21)14-7-9-15(23)10-8-14/h3-10,12-13H,2,11H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=95.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.923 g/mol  logS: -7.48144  SlogP: 5.2215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102569  Sterimol/B1: 3.09306  Sterimol/B2: 4.35512  Sterimol/B3: 6.0468
  Sterimol/B4: 7.03126  Sterimol/L: 17.5309 
 
 Surface and Volume Properties
  Accessible surface: 698.354  Positive charged surface: 374.916  Negative charged surface: 323.439  Volume: 387.625
  Hydrophobic surface: 582.141  Hydrophilic surface: 116.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.