MMsINC Database Search


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MMsINC code: MMs00075838

Type: Ionized
Formula: C₁₇H₂₄N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1n(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H23N3O2S/c1-15-5-7-17(8-6-15)23(21,22)20-12-10-19(11-13-20)14-16-4-3-9-18(16)2/h3-9H,10-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2009 kcal/mol

Physical Properties
Molecular Weight: 334.464 g/mol	logS: -2.05275	SlogP: 1.04852	Reactive groups: 0

Topological Properties
Globularity: 0.111939	Sterimol/B1: 3.10378	Sterimol/B2: 3.64744	Sterimol/B3: 4.6128
Sterimol/B4: 7.45474	Sterimol/L: 16.0946

Surface and Volume Properties
Accessible surface: 588.39	Positive charged surface: 388.517	Negative charged surface: 199.873	Volume: 329.375
Hydrophobic surface: 481.049	Hydrophilic surface: 107.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00075837
ASINEX-ZINC00105488