MMsINC Database Search


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MMsINC code: MMs01968207

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCO)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-23-14-3-5-15(6-4-14)24(21,22)18-10-7-13(8-11-18)16(20)17-9-2-12-19/h3-6,13,19H,2,7-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0749 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -1.82948	SlogP: 0.5945	Reactive groups: 0

Topological Properties
Globularity: 0.104464	Sterimol/B1: 2.53449	Sterimol/B2: 3.56585	Sterimol/B3: 4.72837
Sterimol/B4: 8.83062	Sterimol/L: 16.9207

Surface and Volume Properties
Accessible surface: 609.585	Positive charged surface: 438.346	Negative charged surface: 171.239	Volume: 328.5
Hydrophobic surface: 449.286	Hydrophilic surface: 160.299

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: no related molecules available.