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NCID-ZINC01655144

 MMsINC code: MMs02293760
Type: Neutral
Formula: C16H29N3O4S
SMILES:   S(=O)(=O)(N(OCCCN)CCCN)c1c(C)c(C)c(OC)cc1C
InChI:   InChI=1/C16H29N3O4S/c1-12-11-15(22-4)13(2)14(3)16(12)24(20,21)19(9-5-7-17)23-10-6-8-18/h11H,5-10,17-18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.491 g/mol  logS: -1.68948  SlogP: 1.24036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156436  Sterimol/B1: 2.20168  Sterimol/B2: 3.66617  Sterimol/B3: 4.79716
  Sterimol/B4: 10.4632  Sterimol/L: 15.6359 
 
 Surface and Volume Properties
  Accessible surface: 608.941  Positive charged surface: 451.139  Negative charged surface: 157.802  Volume: 344.125
  Hydrophobic surface: 430.369  Hydrophilic surface: 178.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02293761
NCID-ZINC01655144