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MMsINC code: MMs01278760

Type: Neutral
Formula: C₁₈H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)C[NH2+]C2CCCCC2)cc1

InChI:

InChI=1/C18H29N3O3S/c1-3-21(4-2)25(23,24)17-12-10-16(11-13-17)20-18(22)14-19-15-8-6-5-7-9-15/h10-13,15,19H,3-9,14H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2317 kcal/mol

Physical Properties
Molecular Weight: 368.522 g/mol	logS: -3.36864	SlogP: 1.5517	Reactive groups: 0

Topological Properties
Globularity: 0.040312	Sterimol/B1: 2.86122	Sterimol/B2: 3.28574	Sterimol/B3: 4.62489
Sterimol/B4: 5.36053	Sterimol/L: 20.6468

Surface and Volume Properties
Accessible surface: 654.52	Positive charged surface: 462.48	Negative charged surface: 192.039	Volume: 364.875
Hydrophobic surface: 489.784	Hydrophilic surface: 164.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01278761
ENAMINE-ZINC02655738