MMsINC Database Search


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MMsINC code: MMs00978450

Type: Ionized
Formula: C₂₀H₃₀N₃O₂S+

SMILES:

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

InChI:

InChI=1/C20H29N3O2S/c1-4-11-23(12-5-2)13-10-21-19(24)15-26-18-14-20(25)22(3)17-9-7-6-8-16(17)18/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4919 kcal/mol

Physical Properties
Molecular Weight: 376.545 g/mol	logS: -4.27066	SlogP: 1.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0330511	Sterimol/B1: 2.41749	Sterimol/B2: 2.56164	Sterimol/B3: 4.4065
Sterimol/B4: 8.70719	Sterimol/L: 19.5675

Surface and Volume Properties
Accessible surface: 707.924	Positive charged surface: 499.022	Negative charged surface: 208.902	Volume: 387.625
Hydrophobic surface: 538.035	Hydrophilic surface: 169.889

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:

MMs00978449
CHEMDIV-ZINC05008023