MMsINC Database Search


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MMsINC code: MMs00060511

Type: Ionized
Formula: C₁₂H₁₉N₂O₂S+

SMILES:

s1cccc1CC(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C12H18N2O2S/c15-12(10-11-2-1-9-17-11)13-3-4-14-5-7-16-8-6-14/h1-2,9H,3-8,10H2,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7112 kcal/mol

Physical Properties
Molecular Weight: 255.362 g/mol	logS: -1.56413	SlogP: -0.67813	Reactive groups: 0

Topological Properties
Globularity: 0.0677773	Sterimol/B1: 2.34725	Sterimol/B2: 3.20713	Sterimol/B3: 4.51958
Sterimol/B4: 4.67155	Sterimol/L: 14.9316

Surface and Volume Properties
Accessible surface: 497.025	Positive charged surface: 359.324	Negative charged surface: 137.701	Volume: 252
Hydrophobic surface: 419.497	Hydrophilic surface: 77.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00060510
ASINEX-ZINC00031795