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IFLAB-ZINC04569406

 MMsINC code: MMs02059763
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCCC)c1ccc(OC)cc1
InChI:   InChI=1/C18H27N3O5S/c1-3-4-11-19-17(22)18(23)20-13-14-6-5-12-21(14)27(24,25)16-9-7-15(26-2)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,22)(H,20,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -3.29054  SlogP: 0.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422201  Sterimol/B1: 3.2344  Sterimol/B2: 4.7251  Sterimol/B3: 6.55848
  Sterimol/B4: 7.35048  Sterimol/L: 18.2541 
 
 Surface and Volume Properties
  Accessible surface: 680.073  Positive charged surface: 476.437  Negative charged surface: 203.636  Volume: 368.25
  Hydrophobic surface: 499.309  Hydrophilic surface: 180.764
 
 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.