MMsINC Database Search


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MMsINC code: MMs03611633

Type: Neutral
Formula: C₁₇H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1onc(n1)-c1ccccc1)CCCC

InChI:

InChI=1/C17H23N3O3S/c1-2-3-13-24(21,22)20-11-9-15(10-12-20)17-18-16(19-23-17)14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2397 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -4.57394	SlogP: 3.0459	Reactive groups: 0

Topological Properties
Globularity: 0.0378605	Sterimol/B1: 2.57005	Sterimol/B2: 3.62363	Sterimol/B3: 3.62556
Sterimol/B4: 6.95145	Sterimol/L: 19.5297

Surface and Volume Properties
Accessible surface: 609.772	Positive charged surface: 384.337	Negative charged surface: 225.435	Volume: 329.25
Hydrophobic surface: 485.947	Hydrophilic surface: 123.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.