MMsINC Database Search


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MMsINC code: MMs02256958

Type: Ionized
Formula: C₁₉H₂₃N₂OS+

SMILES:

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

InChI:

InChI=1/C19H22N2OS/c1-3-21(4-2)12-11-17(22)14-9-10-19-16(13-14)20-15-7-5-6-8-18(15)23-19/h5-10,13,20H,3-4,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.573 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -4.324	SlogP: 3.3923	Reactive groups: 0

Topological Properties
Globularity: 0.0339447	Sterimol/B1: 2.13774	Sterimol/B2: 2.35156	Sterimol/B3: 5.19439
Sterimol/B4: 5.87021	Sterimol/L: 18.9055

Surface and Volume Properties
Accessible surface: 613.697	Positive charged surface: 388.665	Negative charged surface: 225.031	Volume: 333.375
Hydrophobic surface: 471.658	Hydrophilic surface: 142.039

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:

MMs02256957
NCID-ZINC01604477