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MMsINC code: MMs02862542

Type: Neutral
Formula: C₁₄H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NCCN(CC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H23N3O3S/c1-4-17(5-2)11-10-15-21(19,20)14-8-6-13(7-9-14)16-12(3)18/h6-9,15H,4-5,10-11H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1502 kcal/mol

Physical Properties
Molecular Weight: 313.422 g/mol	logS: -1.98462	SlogP: 1.2651	Reactive groups: 0

Topological Properties
Globularity: 0.0528728	Sterimol/B1: 3.42979	Sterimol/B2: 3.45922	Sterimol/B3: 5.25812
Sterimol/B4: 5.85986	Sterimol/L: 17.8021

Surface and Volume Properties
Accessible surface: 582.934	Positive charged surface: 371.272	Negative charged surface: 211.661	Volume: 301.375
Hydrophobic surface: 400.58	Hydrophilic surface: 182.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02862543
PUBCHEM-ZINC02039129