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ASINEX-ZINC00804720

 MMsINC code: MMs00172035
Type: Neutral
Formula: C22H27N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2cc(NC(=O)C(C)C)ccc2)cc1
InChI:   InChI=1/C22H27N3O4S/c1-16(2)21(26)24-19-8-6-7-17(15-19)22(27)23-18-9-11-20(12-10-18)30(28,29)25-13-4-3-5-14-25/h6-12,15-16H,3-5,13-14H2,1-2H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.541 g/mol  logS: -4.63557  SlogP: 3.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029452  Sterimol/B1: 3.20161  Sterimol/B2: 3.90689  Sterimol/B3: 4.93753
  Sterimol/B4: 6.96054  Sterimol/L: 21.6567 
 
 Surface and Volume Properties
  Accessible surface: 721.817  Positive charged surface: 456.104  Negative charged surface: 265.713  Volume: 400.25
  Hydrophobic surface: 559.062  Hydrophilic surface: 162.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.