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MMsINC code: MMs03911316

Type: Ionized
Formula: C₁₂H₁₉N₂O₂S+

SMILES:

S1CC[NH+](CC1)Cc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C12H18N2O2S/c1-9-12(16)11(8-15)10(6-13-9)7-14-2-4-17-5-3-14/h6,15-16H,2-5,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2911 kcal/mol

Physical Properties
Molecular Weight: 255.362 g/mol	logS: -1.07304	SlogP: 0.10972	Reactive groups: 0

Topological Properties
Globularity: 0.162736	Sterimol/B1: 3.61358	Sterimol/B2: 3.75136	Sterimol/B3: 4.29663
Sterimol/B4: 4.67225	Sterimol/L: 13.4411

Surface and Volume Properties
Accessible surface: 456.344	Positive charged surface: 344.288	Negative charged surface: 112.056	Volume: 244.125
Hydrophobic surface: 293.945	Hydrophilic surface: 162.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 2
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:

MMs03911315
RSCI-ZINC00119688