MMsINC Database Search


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MMsINC code: MMs02729314

Type: Neutral
Formula: C₂₃H₂₃NO₄S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(OC)cc2)C1c1ccccc1OCc1ccccc1

InChI:

InChI=1/C23H23NO4S2/c1-27-19-11-13-20(14-12-19)30(25,26)24-15-16-29-23(24)21-9-5-6-10-22(21)28-17-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4222 kcal/mol

Physical Properties
Molecular Weight: 441.572 g/mol	logS: -5.95645	SlogP: 5.0724	Reactive groups: 0

Topological Properties
Globularity: 0.177525	Sterimol/B1: 2.71705	Sterimol/B2: 3.27656	Sterimol/B3: 6.35398
Sterimol/B4: 10.4215	Sterimol/L: 14.6882

Surface and Volume Properties
Accessible surface: 694.585	Positive charged surface: 417.975	Negative charged surface: 276.61	Volume: 404
Hydrophobic surface: 605.968	Hydrophilic surface: 88.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.