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ASINEX-ZINC00914106

 MMsINC code: MMs00217382
Type: Neutral
Formula: C24H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CC2=Cc3cc(ccc3NC2=O)CC)Cc2cccnc2)cc1
InChI:   InChI=1/C24H22ClN3O3S/c1-2-17-5-10-23-19(12-17)13-20(24(29)27-23)16-28(15-18-4-3-11-26-14-18)32(30,31)22-8-6-21(25)7-9-22/h3-14H,2,15-16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.977 g/mol  logS: -6.16587  SlogP: 4.79037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840612  Sterimol/B1: 4.04942  Sterimol/B2: 4.13675  Sterimol/B3: 5.17895
  Sterimol/B4: 5.3086  Sterimol/L: 18.0789 
 
 Surface and Volume Properties
  Accessible surface: 640.612  Positive charged surface: 352.578  Negative charged surface: 288.034  Volume: 417.625
  Hydrophobic surface: 501.528  Hydrophilic surface: 139.084
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.