MMsINC Database Search


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MMsINC code: MMs01392493

Type: Neutral
Formula: C₂₄H₂₃NO₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(Oc1ccccc1Cc1ccccc1)=O

InChI:

InChI=1/C24H23NO4S/c26-24(21-12-8-13-22(18-21)30(27,28)25-15-6-7-16-25)29-23-14-5-4-11-20(23)17-19-9-2-1-3-10-19/h1-5,8-14,18H,6-7,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2431 kcal/mol

Physical Properties
Molecular Weight: 421.517 g/mol	logS: -5.76781	SlogP: 4.28107	Reactive groups: 0

Topological Properties
Globularity: 0.163224	Sterimol/B1: 2.36475	Sterimol/B2: 4.53031	Sterimol/B3: 5.34015
Sterimol/B4: 9.29633	Sterimol/L: 15.7803

Surface and Volume Properties
Accessible surface: 674.79	Positive charged surface: 392.092	Negative charged surface: 282.698	Volume: 397.75
Hydrophobic surface: 590.502	Hydrophilic surface: 84.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.