MMsINC Database Search


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MMsINC code: MMs00829402

Type: Ionized
Formula: C₁₄H₁₈N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C14H17N3O2S/c1-16-8-10-17(11-9-16)20(18,19)13-6-2-4-12-5-3-7-15-14(12)13/h2-7H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4587 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -1.90932	SlogP: -0.2462	Reactive groups: 0

Topological Properties
Globularity: 0.380217	Sterimol/B1: 2.18898	Sterimol/B2: 3.1149	Sterimol/B3: 6.58244
Sterimol/B4: 6.87585	Sterimol/L: 10.4484

Surface and Volume Properties
Accessible surface: 473.773	Positive charged surface: 332.664	Negative charged surface: 137.831	Volume: 272.375
Hydrophobic surface: 368.208	Hydrophilic surface: 105.565

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

search links for this molecule:

Parent related molecule:

MMs00829401
CHEMDIV-ZINC00032957