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MMsINC code: MMs01384729

Type: Neutral
Formula: C₁₉H₂₉N₃O₄S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NCC1(N2CCOCC2)CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1039 kcal/mol

Physical Properties
Molecular Weight: 395.524 g/mol	logS: -3.0295	SlogP: 1.3596	Reactive groups: 0

Topological Properties
Globularity: 0.134544	Sterimol/B1: 2.16347	Sterimol/B2: 5.03884	Sterimol/B3: 5.87512
Sterimol/B4: 6.7608	Sterimol/L: 15.5078

Surface and Volume Properties
Accessible surface: 634.827	Positive charged surface: 448.596	Negative charged surface: 186.231	Volume: 365.75
Hydrophobic surface: 498.034	Hydrophilic surface: 136.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01384730
ENAMINE-ZINC03343711