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FDA-ZINC01542927

 MMsINC code: MMs01725623
Type: Neutral
Formula: C15H24N2O4S
SMILES:   S(=O)(=O)(C)c1cc(C(=O)NCCN(CC)CC)c(OC)cc1
InChI:   InChI=1/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.433 g/mol  logS: -2.27439  SlogP: 1.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051337  Sterimol/B1: 2.33402  Sterimol/B2: 4.12083  Sterimol/B3: 5.01967
  Sterimol/B4: 8.2074  Sterimol/L: 15.2956 
 
 Surface and Volume Properties
  Accessible surface: 602.838  Positive charged surface: 412.182  Negative charged surface: 190.655  Volume: 313.125
  Hydrophobic surface: 449.194  Hydrophilic surface: 153.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01725624
FDA-ZINC01542927