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MMsINC code: MMs02637362

Type: Ionized
Formula: C₁₄H₂₀NOS+

SMILES:

S1CC[NH+](CC1)C\C=C\c1ccccc1OC

InChI:

InChI=1/C14H19NOS/c1-16-14-7-3-2-5-13(14)6-4-8-15-9-11-17-12-10-15/h2-7H,8-12H2,1H3/p+1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1945 kcal/mol

Physical Properties
Molecular Weight: 250.386 g/mol	logS: -2.92886	SlogP: 1.3401	Reactive groups: 0

Topological Properties
Globularity: 0.0519216	Sterimol/B1: 2.55836	Sterimol/B2: 3.47022	Sterimol/B3: 3.54096
Sterimol/B4: 7.40363	Sterimol/L: 14.7949

Surface and Volume Properties
Accessible surface: 506.201	Positive charged surface: 378.859	Negative charged surface: 127.342	Volume: 263.5
Hydrophobic surface: 427.056	Hydrophilic surface: 79.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02637361
PUBCHEM-ZINC00183393