MMsINC Database Search


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MMsINC code: MMs02256956

Type: Ionized
Formula: C₁₇H₁₉N₂OS+

SMILES:

S1c2c(Nc3c1cccc3)cc(cc2)C(=O)CC[NH+](C)C

InChI:

InChI=1/C17H18N2OS/c1-19(2)10-9-15(20)12-7-8-17-14(11-12)18-13-5-3-4-6-16(13)21-17/h3-8,11,18H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1305 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -3.66958	SlogP: 2.6121	Reactive groups: 0

Topological Properties
Globularity: 0.0146122	Sterimol/B1: 2.37774	Sterimol/B2: 3.12793	Sterimol/B3: 3.84276
Sterimol/B4: 5.52205	Sterimol/L: 18.797

Surface and Volume Properties
Accessible surface: 558.85	Positive charged surface: 378.451	Negative charged surface: 180.399	Volume: 296.75
Hydrophobic surface: 416.725	Hydrophilic surface: 142.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02256955
NCID-ZINC01604476