MMsINC Database Search


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MMsINC code: MMs00893872

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cc(OC)ccc1OC)C

InChI:

InChI=1/C16H24N2O5S/c1-22-14-4-5-15(23-2)13(10-14)11-17-16(19)12-6-8-18(9-7-12)24(3,20)21/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1743 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -1.82467	SlogP: 1.258	Reactive groups: 0

Topological Properties
Globularity: 0.0776837	Sterimol/B1: 2.48557	Sterimol/B2: 3.60169	Sterimol/B3: 4.3257
Sterimol/B4: 8.55303	Sterimol/L: 17.8308

Surface and Volume Properties
Accessible surface: 619.576	Positive charged surface: 452.5	Negative charged surface: 167.076	Volume: 325.875
Hydrophobic surface: 504.767	Hydrophilic surface: 114.809

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.