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ASINEX-ZINC01355694

 MMsINC code: MMs00244142
Type: Neutral
Formula: C22H23ClN4O3S2
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCC3)cc2)nc1
InChI:   InChI=1/C22H23ClN4O3S2/c23-16-7-5-15(6-8-16)20-13-24-22(26-20)31-14-21(28)25-17-9-11-19(12-10-17)32(29,30)27-18-3-1-2-4-18/h5-13,18,27H,1-4,14H2,(H,24,26)(H,25,28)

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Potential Energy
Epot(MMFF94)=60.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.036 g/mol  logS: -7.53204  SlogP: 4.6818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196137  Sterimol/B1: 2.85099  Sterimol/B2: 3.75629  Sterimol/B3: 4.01422
  Sterimol/B4: 6.45645  Sterimol/L: 26.6624 
 
 Surface and Volume Properties
  Accessible surface: 777.653  Positive charged surface: 427.404  Negative charged surface: 350.248  Volume: 427.75
  Hydrophobic surface: 582.469  Hydrophilic surface: 195.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.