MMsINC Database Search


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MMsINC code: MMs03195309

Type: Ionized
Formula: C₁₇H₂₂N₃O₂S+

SMILES:

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

InChI:

InChI=1/C17H21N3O2S/c1-15-4-6-17(7-5-15)23(21,22)20-11-9-19(10-12-20)14-16-3-2-8-18-13-16/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)=59.1555 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -2.30446	SlogP: 0.74582	Reactive groups: 0

Topological Properties
Globularity: 0.118464	Sterimol/B1: 2.45271	Sterimol/B2: 3.28535	Sterimol/B3: 4.76704
Sterimol/B4: 7.71225	Sterimol/L: 15.834

Surface and Volume Properties
Accessible surface: 573.604	Positive charged surface: 386.274	Negative charged surface: 187.329	Volume: 321.25
Hydrophobic surface: 470.689	Hydrophilic surface: 102.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03195308
PUBCHEM-ZINC05061344