MMsINC Database Search


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MMsINC code: MMs00170281

Type: Neutral
Formula: C₂₀H₃₀N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(OCC(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C20H30N2O4S/c1-16-11-13-22(14-12-16)20(23)15-26-18-7-9-19(10-8-18)27(24,25)21-17-5-3-2-4-6-17/h7-10,16-17,21H,2-6,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3026 kcal/mol

Physical Properties
Molecular Weight: 394.536 g/mol	logS: -4.08033	SlogP: 2.9349	Reactive groups: 0

Topological Properties
Globularity: 0.0528549	Sterimol/B1: 2.91369	Sterimol/B2: 3.71353	Sterimol/B3: 4.1708
Sterimol/B4: 8.10126	Sterimol/L: 17.6769

Surface and Volume Properties
Accessible surface: 677.502	Positive charged surface: 468.562	Negative charged surface: 208.941	Volume: 377.625
Hydrophobic surface: 537.795	Hydrophilic surface: 139.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.