MMsINC Database Search


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MMsINC code: MMs01994109

Type: Ionized
Formula: C₁₄H₂₂NO₂S+

SMILES:

S1CC[NH+](CC1)CC(O)COCc1ccccc1

InChI:

InChI=1/C14H21NO2S/c16-14(10-15-6-8-18-9-7-15)12-17-11-13-4-2-1-3-5-13/h1-5,14,16H,6-12H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5489 kcal/mol

Physical Properties
Molecular Weight: 268.401 g/mol	logS: -2.31276	SlogP: 0.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0670945	Sterimol/B1: 3.09687	Sterimol/B2: 3.20974	Sterimol/B3: 4.01534
Sterimol/B4: 4.808	Sterimol/L: 16.5677

Surface and Volume Properties
Accessible surface: 534.147	Positive charged surface: 383.377	Negative charged surface: 150.77	Volume: 274
Hydrophobic surface: 437.452	Hydrophilic surface: 96.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01994108
IFLAB-ZINC02692786