MMsINC Database Search


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MMsINC code: MMs00937430

Type: Neutral
Formula: C₂₂H₁₉NO₄S

SMILES:

s1c-2c(cc1C(=O)N(CC)c1ccc(OCC)cc1)C(Oc1c-2cccc1)=O

InChI:

InChI=1/C22H19NO4S/c1-3-23(14-9-11-15(12-10-14)26-4-2)21(24)19-13-17-20(28-19)16-7-5-6-8-18(16)27-22(17)25/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.479 kcal/mol

Physical Properties
Molecular Weight: 393.463 g/mol	logS: -7.03583	SlogP: 5.0131	Reactive groups: 0

Topological Properties
Globularity: 0.0114514	Sterimol/B1: 2.06454	Sterimol/B2: 2.71992	Sterimol/B3: 3.38824
Sterimol/B4: 7.31729	Sterimol/L: 20.8959

Surface and Volume Properties
Accessible surface: 628.638	Positive charged surface: 354.487	Negative charged surface: 274.151	Volume: 356.125
Hydrophobic surface: 492.539	Hydrophilic surface: 136.099

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.