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MMsINC code: MMs01032872

Type: Ionized
Formula: C₁₈H₂₈N₃O₂S+

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C18H27N3O2S/c1-3-20(4-2)12-7-11-19-17(22)14-21-15-8-5-6-9-16(15)24-13-10-18(21)23/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9098 kcal/mol

Physical Properties
Molecular Weight: 350.507 g/mol	logS: -3.4354	SlogP: 0.9464	Reactive groups: 0

Topological Properties
Globularity: 0.0799266	Sterimol/B1: 2.17994	Sterimol/B2: 3.63035	Sterimol/B3: 4.59526
Sterimol/B4: 7.32784	Sterimol/L: 16.8189

Surface and Volume Properties
Accessible surface: 634.021	Positive charged surface: 443.114	Negative charged surface: 190.906	Volume: 354.625
Hydrophobic surface: 479.206	Hydrophilic surface: 154.815

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:

MMs01032871
CHEMDIV-ZINC06805621