MMsINC Database Search


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MMsINC code: MMs02349061

Type: Ionized
Formula: C₉H₁₅N₂O₂S+

SMILES:

S(=O)(=O)(NCC[NH3+])c1ccc(cc1)C

InChI:

InChI=1/C9H14N2O2S/c1-8-2-4-9(5-3-8)14(12,13)11-7-6-10/h2-5,11H,6-7,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5758 kcal/mol

Physical Properties
Molecular Weight: 215.297 g/mol	logS: -1.36375	SlogP: -0.48478	Reactive groups: 0

Topological Properties
Globularity: 0.102389	Sterimol/B1: 2.5765	Sterimol/B2: 2.78927	Sterimol/B3: 4.39409
Sterimol/B4: 5.77417	Sterimol/L: 13.206

Surface and Volume Properties
Accessible surface: 431.185	Positive charged surface: 290.9	Negative charged surface: 140.285	Volume: 204
Hydrophobic surface: 267.839	Hydrophilic surface: 163.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02349060
NCID-ZINC01725203