MMsINC Database Search


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MMsINC code: MMs00877994

Type: Ionized
Formula: C₁₅H₂₀N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C15H19N3O2S/c19-21(20,17-9-12-18-10-1-2-11-18)14-7-3-5-13-6-4-8-16-15(13)14/h3-8,17H,1-2,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8232 kcal/mol

Physical Properties
Molecular Weight: 306.41 g/mol	logS: -2.23728	SlogP: 0.1918	Reactive groups: 0

Topological Properties
Globularity: 0.112064	Sterimol/B1: 2.30621	Sterimol/B2: 4.6013	Sterimol/B3: 5.67049
Sterimol/B4: 6.37022	Sterimol/L: 14.3076

Surface and Volume Properties
Accessible surface: 534.845	Positive charged surface: 356.352	Negative charged surface: 173.341	Volume: 290.75
Hydrophobic surface: 417.923	Hydrophilic surface: 116.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00877993
CHEMDIV-ZINC02465301