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IFLAB-ZINC04569344

 MMsINC code: MMs02059718
Type: Neutral
Formula: C17H23N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC1CC1)c1ccc(cc1)C
InChI:   InChI=1/C17H23N3O4S/c1-12-4-8-15(9-5-12)25(23,24)20-10-2-3-14(20)11-18-16(21)17(22)19-13-6-7-13/h4-5,8-9,13-14H,2-3,6-7,10-11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.454 g/mol  logS: -3.22226  SlogP: 0.54292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756258  Sterimol/B1: 3.08399  Sterimol/B2: 3.71705  Sterimol/B3: 3.87322
  Sterimol/B4: 6.1088  Sterimol/L: 19.4173 
 
 Surface and Volume Properties
  Accessible surface: 628.929  Positive charged surface: 389.458  Negative charged surface: 239.47  Volume: 339
  Hydrophobic surface: 452.154  Hydrophilic surface: 176.775
 
 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.