MMsINC Database Search


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MMsINC code: MMs00978415

Type: Ionized
Formula: C₁₆H₂₂N₃O₂S+

SMILES:

S(CC(=O)NCC[NH+](C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C16H21N3O2S/c1-18(2)9-8-17-15(20)11-22-14-10-16(21)19(3)13-7-5-4-6-12(13)14/h4-7,10H,8-9,11H2,1-3H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5338 kcal/mol

Physical Properties
Molecular Weight: 320.437 g/mol	logS: -3.2127	SlogP: -0.0022	Reactive groups: 0

Topological Properties
Globularity: 0.0328158	Sterimol/B1: 2.66334	Sterimol/B2: 3.61453	Sterimol/B3: 4.52636
Sterimol/B4: 6.95235	Sterimol/L: 17.7574

Surface and Volume Properties
Accessible surface: 595.339	Positive charged surface: 439.666	Negative charged surface: 155.672	Volume: 318.125
Hydrophobic surface: 418.915	Hydrophilic surface: 176.424

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

search links for this molecule:

Parent related molecule:

MMs00978414
CHEMDIV-ZINC05007712