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MMsINC code: MMs01140137

Type: Ionized
Formula: C₁₈H₂₆N₃O₃S+

SMILES:

S1CC(N(C1)C(=O)c1ccccc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C18H25N3O3S/c22-17(19-7-4-8-20-9-11-24-12-10-20)16-13-25-14-21(16)18(23)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,19,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2829 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -2.81056	SlogP: -0.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0573899	Sterimol/B1: 2.72663	Sterimol/B2: 3.48728	Sterimol/B3: 4.12378
Sterimol/B4: 7.96704	Sterimol/L: 18.6453

Surface and Volume Properties
Accessible surface: 637.491	Positive charged surface: 459.123	Negative charged surface: 178.368	Volume: 353.375
Hydrophobic surface: 498.89	Hydrophilic surface: 138.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01140136
COMGENEX-ZINC04457462