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MMsINC code: MMs01538217

Type: Ionized
Formula: C₁₉H₃₀N₃O₄S+

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C19H29N3O4S/c1-16-5-6-17(19(23)20-7-10-21-11-13-26-14-12-21)15-18(16)27(24,25)22-8-3-2-4-9-22/h5-6,15H,2-4,7-14H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3972 kcal/mol

Physical Properties
Molecular Weight: 396.532 g/mol	logS: -2.52417	SlogP: -0.18548	Reactive groups: 0

Topological Properties
Globularity: 0.0633062	Sterimol/B1: 2.29677	Sterimol/B2: 3.40004	Sterimol/B3: 5.12114
Sterimol/B4: 8.49254	Sterimol/L: 17.5342

Surface and Volume Properties
Accessible surface: 668.135	Positive charged surface: 499.69	Negative charged surface: 168.445	Volume: 380.25
Hydrophobic surface: 530.56	Hydrophilic surface: 137.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01538216
ENAMINE-ZINC04306825