MMsINC Database Search


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MMsINC code: MMs02772053

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC=C)c1ccc(cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C23H22N2O4S/c1-3-17-25(30(2,27)28)20-13-9-18(10-14-20)23(26)24-19-11-15-22(16-12-19)29-21-7-5-4-6-8-21/h3-16H,1,17H2,2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.838 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.54737	SlogP: 4.6832	Reactive groups: 0

Topological Properties
Globularity: 0.044052	Sterimol/B1: 2.12423	Sterimol/B2: 3.54585	Sterimol/B3: 4.3612
Sterimol/B4: 8.19147	Sterimol/L: 20.5613

Surface and Volume Properties
Accessible surface: 706.566	Positive charged surface: 374.311	Negative charged surface: 332.255	Volume: 396.5
Hydrophobic surface: 567.34	Hydrophilic surface: 139.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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.