MMsINC Database Search


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MMsINC code: MMs03301624

Type: Ionized
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C[n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C15H18N2O2S/c1-11-8-12(2)17(13(3)9-11)10-14-4-6-15(7-5-14)20(16,18)19/h4-9H,10H2,1-3H3,(H-,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6281 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.11596	SlogP: 2.18566	Reactive groups: 0

Topological Properties
Globularity: 0.161585	Sterimol/B1: 3.21437	Sterimol/B2: 4.49338	Sterimol/B3: 5.13181
Sterimol/B4: 5.41564	Sterimol/L: 15.292

Surface and Volume Properties
Accessible surface: 513.993	Positive charged surface: 276.388	Negative charged surface: 237.605	Volume: 277.625
Hydrophobic surface: 396.72	Hydrophilic surface: 117.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs03301623
PUBCHEM-ZINC05538110