MMsINC Database Search


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MMsINC code: MMs01740157

Type: Ionized
Formula: C₁₇H₂₃N₂O₂S+

SMILES:

S1CC[NH+](CC1)CC(=O)c1c2cc(OC)ccc2n(C)c1C

InChI:

InChI=1/C17H22N2O2S/c1-12-17(16(20)11-19-6-8-22-9-7-19)14-10-13(21-3)4-5-15(14)18(12)2/h4-5,10H,6-9,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.978 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -3.25169	SlogP: 1.66892	Reactive groups: 0

Topological Properties
Globularity: 0.0537039	Sterimol/B1: 2.24043	Sterimol/B2: 2.77029	Sterimol/B3: 3.84469
Sterimol/B4: 10.2951	Sterimol/L: 14.794

Surface and Volume Properties
Accessible surface: 571.435	Positive charged surface: 423.562	Negative charged surface: 143.219	Volume: 318.5
Hydrophobic surface: 474.319	Hydrophilic surface: 97.116

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:

MMs01740156
IBS-ZINC00497219