MMsINC Database Search


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MMsINC code: MMs01976560

Type: Ionized
Formula: C₁₃H₁₉N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C13H19N2O2S/c1-10-7-11(2)9-15(8-10)12-3-5-13(6-4-12)18(14,16)17/h3-6,10-11H,7-9H2,1-2H3,(H-,14,16,17)/q-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5332 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -2.72098	SlogP: 2.1405	Reactive groups: 0

Topological Properties
Globularity: 0.088549	Sterimol/B1: 2.36894	Sterimol/B2: 2.73446	Sterimol/B3: 4.52224
Sterimol/B4: 6.59896	Sterimol/L: 14.0669

Surface and Volume Properties
Accessible surface: 480.094	Positive charged surface: 288.46	Negative charged surface: 191.634	Volume: 255.875
Hydrophobic surface: 329.815	Hydrophilic surface: 150.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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:

MMs01976559
IFLAB-ZINC00151765