MMsINC Database Search


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MMsINC code: MMs02980946

Type: Ionized
Formula: C₁₅H₂₄N₃O₄S+

SMILES:

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

InChI:

InChI=1/C15H23N3O4S/c1-17-9-11-18(12-10-17)15(19)7-8-16-23(20,21)14-5-3-13(22-2)4-6-14/h3-6,16H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7552 kcal/mol

Physical Properties
Molecular Weight: 342.44 g/mol	logS: -1.24408	SlogP: -1.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0832961	Sterimol/B1: 2.77987	Sterimol/B2: 3.60395	Sterimol/B3: 5.24074
Sterimol/B4: 7.03878	Sterimol/L: 16.9506

Surface and Volume Properties
Accessible surface: 602.441	Positive charged surface: 452.313	Negative charged surface: 150.128	Volume: 321.125
Hydrophobic surface: 429.456	Hydrophilic surface: 172.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02980945
PUBCHEM-ZINC03020077