MMsINC Database Search


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MMsINC code: MMs01348822

Type: Ionized
Formula: C₁₃H₂₁N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C13H20N2O2S/c1-11(2)12-3-5-13(6-4-12)18(16,17)15-9-7-14-8-10-15/h3-6,11,14H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8921 kcal/mol

Physical Properties
Molecular Weight: 269.389 g/mol	logS: -2.69419	SlogP: 0.3777	Reactive groups: 0

Topological Properties
Globularity: 0.137852	Sterimol/B1: 3.88303	Sterimol/B2: 4.04487	Sterimol/B3: 4.19006
Sterimol/B4: 4.76141	Sterimol/L: 13.9629

Surface and Volume Properties
Accessible surface: 492.776	Positive charged surface: 355.84	Negative charged surface: 136.937	Volume: 264.375
Hydrophobic surface: 334.088	Hydrophilic surface: 158.688

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:

MMs01348821
ENAMINE-ZINC03282593