MMsINC Database Search


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MMsINC code: MMs01921113

Type: Ionized
Formula: C₁₅H₂₁N₂O₂S+

SMILES:

S1CC[NH+](CC1)CC(O)c1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C15H20N2O2S/c1-19-11-2-3-14-12(8-11)13(9-16-14)15(18)10-17-4-6-20-7-5-17/h2-3,8-9,15-16,18H,4-7,10H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.35 kcal/mol

Physical Properties
Molecular Weight: 293.411 g/mol	logS: -2.5104	SlogP: 0.9371	Reactive groups: 0

Topological Properties
Globularity: 0.0678285	Sterimol/B1: 2.57377	Sterimol/B2: 3.3777	Sterimol/B3: 3.73607
Sterimol/B4: 7.67434	Sterimol/L: 15.4984

Surface and Volume Properties
Accessible surface: 537.068	Positive charged surface: 395.308	Negative charged surface: 136.54	Volume: 287.875
Hydrophobic surface: 392.073	Hydrophilic surface: 144.995

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

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:

MMs01921112
IBS-ZINC05070527