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ASINEX-ZINC01355700

 MMsINC code: MMs00244143
Type: Neutral
Formula: C22H23ClN4O3S2
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1
InChI:   InChI=1/C22H23ClN4O3S2/c23-17-6-4-16(5-7-17)20-14-24-22(26-20)31-15-21(28)25-18-8-10-19(11-9-18)32(29,30)27-12-2-1-3-13-27/h4-11,14H,1-3,12-13,15H2,(H,24,26)(H,25,28)

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Potential Energy
Epot(MMFF94)=67.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.036 g/mol  logS: -7.40585  SlogP: 4.6355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017957  Sterimol/B1: 3.17226  Sterimol/B2: 3.27523  Sterimol/B3: 4.84588
  Sterimol/B4: 4.93402  Sterimol/L: 26.5696 
 
 Surface and Volume Properties
  Accessible surface: 768.248  Positive charged surface: 431.912  Negative charged surface: 336.336  Volume: 429.375
  Hydrophobic surface: 593.4  Hydrophilic surface: 174.848
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.