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MMsINC code: MMs01713173

Type: Ionized
Formula: C₁₈H₂₅N₂O₂S₂+

SMILES:

S(c1cc(ccc1C)C)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1

InChI:

InChI=1/C18H24N2O2S2/c1-14-5-6-15(2)18(13-14)23-16-7-9-17(10-8-16)24(21,22)19-11-12-20(3)4/h5-10,13,19H,11-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4345 kcal/mol

Physical Properties
Molecular Weight: 365.542 g/mol	logS: -4.57601	SlogP: 1.87744	Reactive groups: 0

Topological Properties
Globularity: 0.0643107	Sterimol/B1: 2.52135	Sterimol/B2: 3.41686	Sterimol/B3: 5.68459
Sterimol/B4: 7.41718	Sterimol/L: 17.64

Surface and Volume Properties
Accessible surface: 649.343	Positive charged surface: 431.129	Negative charged surface: 218.214	Volume: 357.625
Hydrophobic surface: 483.113	Hydrophilic surface: 166.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01713172
ENAMINE-ZINC06935524