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MMsINC code: MMs01293282

Type: Tautomer
Formula: C₁₉H₂₄NO₃S+

SMILES:

S(O)(=O)(=O)CCCC[N+]=1c2c(c3c(cc2)cccc3)C(C)(C)C=1C

InChI:

InChI=1/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5642 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -4.60688	SlogP: 3.3382	Reactive groups: 0

Topological Properties
Globularity: 0.0664662	Sterimol/B1: 2.13146	Sterimol/B2: 3.21259	Sterimol/B3: 3.91464
Sterimol/B4: 9.08624	Sterimol/L: 16.9542

Surface and Volume Properties
Accessible surface: 584.52	Positive charged surface: 337.752	Negative charged surface: 238.624	Volume: 333.125
Hydrophobic surface: 426.32	Hydrophilic surface: 158.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01293281
ENAMINE-ZINC03168003