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MMsINC code: MMs01212523

Type: Ionized
Formula: C₁₆H₂₄N₃O₂S+

SMILES:

S1CC(=O)N(CC(=O)NCC[NH+](C)C)C1c1ccccc1C

InChI:

InChI=1/C16H23N3O2S/c1-12-6-4-5-7-13(12)16-19(15(21)11-22-16)10-14(20)17-8-9-18(2)3/h4-7,16H,8-11H2,1-3H3,(H,17,20)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1966 kcal/mol

Physical Properties
Molecular Weight: 322.453 g/mol	logS: -2.96646	SlogP: -0.07478	Reactive groups: 0

Topological Properties
Globularity: 0.0841663	Sterimol/B1: 2.27031	Sterimol/B2: 2.36719	Sterimol/B3: 6.31023
Sterimol/B4: 6.9922	Sterimol/L: 16.6844

Surface and Volume Properties
Accessible surface: 589.125	Positive charged surface: 417.084	Negative charged surface: 172.041	Volume: 321.625
Hydrophobic surface: 424.782	Hydrophilic surface: 164.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01212522
COMGENEX-ZINC06833243