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MMsINC code: MMs01067004

Type: Ionized
Formula: C₂₀H₃₀N₃O₂S+

SMILES:

S1CC(N(C(=O)C)C12CC[NH+](CC2)C)C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C20H29N3O2S/c1-5-16-8-6-7-14(2)18(16)21-19(25)17-13-26-20(23(17)15(3)24)9-11-22(4)12-10-20/h6-8,17H,5,9-13H2,1-4H3,(H,21,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1022 kcal/mol

Physical Properties
Molecular Weight: 376.545 g/mol	logS: -4.11963	SlogP: 1.46459	Reactive groups: 0

Topological Properties
Globularity: 0.104042	Sterimol/B1: 2.53193	Sterimol/B2: 2.97938	Sterimol/B3: 5.82544
Sterimol/B4: 7.63509	Sterimol/L: 16.4233

Surface and Volume Properties
Accessible surface: 610.332	Positive charged surface: 431.168	Negative charged surface: 179.164	Volume: 380.375
Hydrophobic surface: 483.785	Hydrophilic surface: 126.547

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

search links for this molecule:

Parent related molecule:

MMs01067003
CHEMDIV-ZINC06943397