MMsINC Database Search


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MMsINC code: MMs00143016

Type: Neutral
Formula: C₁₆H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H23N3O5S/c1-18(25(22,23)14-5-3-13(24-2)4-6-14)11-15(20)19-9-7-12(8-10-19)16(17)21/h3-6,12H,7-11H2,1-2H3,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2937 kcal/mol

Physical Properties
Molecular Weight: 369.442 g/mol	logS: -2.00282	SlogP: 0.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0582513	Sterimol/B1: 2.16337	Sterimol/B2: 2.69191	Sterimol/B3: 5.51721
Sterimol/B4: 6.47065	Sterimol/L: 18.3495

Surface and Volume Properties
Accessible surface: 607.644	Positive charged surface: 426.053	Negative charged surface: 181.591	Volume: 331.25
Hydrophobic surface: 424.172	Hydrophilic surface: 183.472

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.