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ASINEX-ZINC01379315

 MMsINC code: MMs00251984
Type: Neutral
Formula: C19H29N3O5S2
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC1CCCCC1)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C19H29N3O5S2/c1-21(2)28(24,25)16-10-12-17(13-11-16)29(26,27)22-14-6-9-18(22)19(23)20-15-7-4-3-5-8-15/h10-13,15,18H,3-9,14H2,1-2H3,(H,20,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.589 g/mol  logS: -3.40809  SlogP: 1.5389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564224  Sterimol/B1: 2.58536  Sterimol/B2: 3.90586  Sterimol/B3: 4.64987
  Sterimol/B4: 9.97083  Sterimol/L: 18.3265 
 
 Surface and Volume Properties
  Accessible surface: 692.513  Positive charged surface: 483.004  Negative charged surface: 209.509  Volume: 397.375
  Hydrophobic surface: 569.097  Hydrophilic surface: 123.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.