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IFLAB-ZINC03016102

 MMsINC code: MMs02004787
Type: Neutral
Formula: C17H23N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CC1)c1ccc(OC)cc1
InChI:   InChI=1/C17H23N3O6S/c1-25-13-5-7-14(8-6-13)27(23,24)20-9-2-10-26-15(20)11-18-16(21)17(22)19-12-3-4-12/h5-8,12,15H,2-4,9-11H2,1H3,(H,18,21)(H,19,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.452 g/mol  logS: -2.62032  SlogP: -0.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980474  Sterimol/B1: 2.2848  Sterimol/B2: 3.65007  Sterimol/B3: 4.58617
  Sterimol/B4: 9.9585  Sterimol/L: 18.3597 
 
 Surface and Volume Properties
  Accessible surface: 641.294  Positive charged surface: 443.537  Negative charged surface: 197.757  Volume: 349.625
  Hydrophobic surface: 469.932  Hydrophilic surface: 171.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.