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MMsINC code: MMs01538777

Type: Ionized
Formula: C₁₈H₂₈N₃O₄S+

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C18H27N3O4S/c22-18(19-7-10-20-11-13-25-14-12-20)16-5-4-6-17(15-16)26(23,24)21-8-2-1-3-9-21/h4-6,15H,1-3,7-14H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3001 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -2.3637	SlogP: -0.4939	Reactive groups: 0

Topological Properties
Globularity: 0.0501147	Sterimol/B1: 2.18441	Sterimol/B2: 2.30798	Sterimol/B3: 5.89427
Sterimol/B4: 8.02606	Sterimol/L: 18.4201

Surface and Volume Properties
Accessible surface: 649.609	Positive charged surface: 482.869	Negative charged surface: 166.74	Volume: 361.5
Hydrophobic surface: 503.773	Hydrophilic surface: 145.836

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:

MMs01538776
ENAMINE-ZINC04337373