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MMsINC code: MMs01797873

Type: Ionized
Formula: C₁₄H₁₈N₂O₂S₂

SMILES:

s1c(ccc1C)C[NH2+]CCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H17N2O2S2/c1-11-2-5-13(19-11)10-16-9-8-12-3-6-14(7-4-12)20(15,17)18/h2-7,16H,8-10H2,1H3,(H-,15,17,18)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.387 kcal/mol

Physical Properties
Molecular Weight: 310.442 g/mol	logS: -3.30142	SlogP: 1.60059	Reactive groups: 0

Topological Properties
Globularity: 0.0321712	Sterimol/B1: 2.40463	Sterimol/B2: 2.94113	Sterimol/B3: 3.76919
Sterimol/B4: 5.28388	Sterimol/L: 19.2329

Surface and Volume Properties
Accessible surface: 570.411	Positive charged surface: 301.327	Negative charged surface: 269.084	Volume: 287.375
Hydrophobic surface: 431.736	Hydrophilic surface: 138.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01797872
IBS-ZINC02181784