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IFLAB-ZINC04554142

 MMsINC code: MMs02059007
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCCO)c1ccc(cc1)C
InChI:   InChI=1/C18H27N3O5S/c1-14-5-7-16(8-6-14)27(25,26)21-12-3-2-4-15(21)9-10-19-17(23)18(24)20-11-13-22/h5-8,15,22H,2-4,9-13H2,1H3,(H,19,23)(H,20,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -2.87088  SlogP: 0.15302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507059  Sterimol/B1: 2.24625  Sterimol/B2: 2.45331  Sterimol/B3: 5.03349
  Sterimol/B4: 11.6941  Sterimol/L: 16.8776 
 
 Surface and Volume Properties
  Accessible surface: 671.781  Positive charged surface: 451.612  Negative charged surface: 220.17  Volume: 365.375
  Hydrophobic surface: 475.445  Hydrophilic surface: 196.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.