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MMsINC code: MMs00979458

Type: Ionized
Formula: C₁₉H₂₄N₃O₂S+

SMILES:

s1c-2c(cc1C(=O)NCC[NH+](CC)CC)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C19H23N3O2S/c1-4-22(5-2)11-10-20-18(23)16-12-14-17(25-16)13-8-6-7-9-15(13)21(3)19(14)24/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1547 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -4.47928	SlogP: 1.6596	Reactive groups: 0

Topological Properties
Globularity: 0.0346477	Sterimol/B1: 2.40316	Sterimol/B2: 3.29916	Sterimol/B3: 4.75467
Sterimol/B4: 7.02254	Sterimol/L: 18.3197

Surface and Volume Properties
Accessible surface: 633.103	Positive charged surface: 419.535	Negative charged surface: 213.569	Volume: 351.375
Hydrophobic surface: 493.843	Hydrophilic surface: 139.26

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

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Parent related molecule:

MMs00979457
CHEMDIV-ZINC05022374