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ASINEX-ZINC05060409

 MMsINC code: MMs00440969
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N)c1ccc(OC(C(=O)NC(C)C)C)cc1
InChI:   InChI=1/C18H27N3O5S/c1-12(2)20-18(23)13(3)26-15-4-6-16(7-5-15)27(24,25)21-10-8-14(9-11-21)17(19)22/h4-7,12-14H,8-11H2,1-3H3,(H2,19,22)(H,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -3.09044  SlogP: 0.8645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790681  Sterimol/B1: 3.53914  Sterimol/B2: 3.85554  Sterimol/B3: 4.47016
  Sterimol/B4: 7.56919  Sterimol/L: 17.1308 
 
 Surface and Volume Properties
  Accessible surface: 658.036  Positive charged surface: 429.01  Negative charged surface: 229.026  Volume: 367
  Hydrophobic surface: 400.01  Hydrophilic surface: 258.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.