MMsINC Database Search


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MMsINC code: MMs03245020

Type: Ionized
Formula: C₁₁H₁₇N₂OS+

SMILES:

s1cccc1CC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C11H16N2OS/c1-12-4-6-13(7-5-12)11(14)9-10-3-2-8-15-10/h2-3,8H,4-7,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.899 kcal/mol

Physical Properties
Molecular Weight: 225.336 g/mol	logS: -1.3155	SlogP: -0.35253	Reactive groups: 0

Topological Properties
Globularity: 0.0755629	Sterimol/B1: 2.97945	Sterimol/B2: 3.34443	Sterimol/B3: 4.09118
Sterimol/B4: 4.2315	Sterimol/L: 14.7053

Surface and Volume Properties
Accessible surface: 449.989	Positive charged surface: 323.587	Negative charged surface: 126.401	Volume: 226.125
Hydrophobic surface: 374.289	Hydrophilic surface: 75.7

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

search links for this molecule:

Parent related molecule:

MMs03245019
PUBCHEM-ZINC05343222