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IBS-ZINC06757175

 MMsINC code: MMs01968368
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H25N3O4S/c1-12(2)18-17(22)14-8-10-20(11-9-14)25(23,24)16-6-4-15(5-7-16)19-13(3)21/h4-7,12,14H,8-11H2,1-3H3,(H,18,22)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -2.64374  SlogP: 1.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103605  Sterimol/B1: 3.39904  Sterimol/B2: 3.50468  Sterimol/B3: 4.12838
  Sterimol/B4: 8.23341  Sterimol/L: 16.8361 
 
 Surface and Volume Properties
  Accessible surface: 618.885  Positive charged surface: 400.619  Negative charged surface: 218.266  Volume: 340.875
  Hydrophobic surface: 436.194  Hydrophilic surface: 182.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.