MMsINC Database Search


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MMsINC code: MMs03314694

Type: Ionized
Formula: C₁₇H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H21N3O3S/c1-23-16-4-6-17(7-5-16)24(21,22)20-11-9-19(10-12-20)14-15-3-2-8-18-13-15/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0739 kcal/mol

Physical Properties
Molecular Weight: 348.447 g/mol	logS: -1.88092	SlogP: 0.446	Reactive groups: 0

Topological Properties
Globularity: 0.124032	Sterimol/B1: 2.70948	Sterimol/B2: 3.36704	Sterimol/B3: 4.86094
Sterimol/B4: 8.02712	Sterimol/L: 15.8584

Surface and Volume Properties
Accessible surface: 591.453	Positive charged surface: 420.497	Negative charged surface: 170.956	Volume: 328.5
Hydrophobic surface: 477.084	Hydrophilic surface: 114.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03314693
PUBCHEM-ZINC05586600