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IFLAB-ZINC01192835

MMsINC code: MMs01983562

Type: Ionized
Formula: C16H21N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C)c1cc2cc(ccc2cc1)C
InChI:   InChI=1/C16H20N2O2S/c1-13-3-4-14-5-6-16(12-15(14)11-13)21(19,20)18-9-7-17(2)8-10-18/h3-6,11-12H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -3.67258  SlogP: 0.66722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106269  Sterimol/B1: 2.44353  Sterimol/B2: 3.49808  Sterimol/B3: 5.17476
  Sterimol/B4: 6.59981  Sterimol/L: 15.3851 
 
 Surface and Volume Properties
  Accessible surface: 534.736  Positive charged surface: 361.535  Negative charged surface: 164.326  Volume: 292.75
  Hydrophobic surface: 423.389  Hydrophilic surface: 111.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01983561
IFLAB-ZINC01192835