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IFLAB-ZINC04554151

 MMsINC code: MMs02059013
Type: Neutral
Formula: C18H27N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCC)c1ccc(cc1)C
InChI:   InChI=1/C18H27N3O4S/c1-3-19-17(22)18(23)20-12-11-15-6-4-5-13-21(15)26(24,25)16-9-7-14(2)8-10-16/h7-10,15H,3-6,11-13H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -3.40063  SlogP: 1.18062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586982  Sterimol/B1: 3.06452  Sterimol/B2: 4.41737  Sterimol/B3: 6.6246
  Sterimol/B4: 7.31251  Sterimol/L: 16.759 
 
 Surface and Volume Properties
  Accessible surface: 653.89  Positive charged surface: 432.669  Negative charged surface: 221.221  Volume: 357.875
  Hydrophobic surface: 486.281  Hydrophilic surface: 167.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.