MMsINC Database Search


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MMsINC code: MMs02599157

Type: Neutral
Formula: C₂₄H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC(=O)c2ccc(cc2)C)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H19NO4S/c1-17-6-8-19(9-7-17)24(26)29-22-13-11-21(12-14-22)25-30(27,28)23-15-10-18-4-2-3-5-20(18)16-23/h2-16,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0358 kcal/mol

Physical Properties
Molecular Weight: 417.485 g/mol	logS: -7.51258	SlogP: 5.16822	Reactive groups: 0

Topological Properties
Globularity: 0.0523871	Sterimol/B1: 3.85926	Sterimol/B2: 3.86203	Sterimol/B3: 4.13351
Sterimol/B4: 6.99955	Sterimol/L: 19.7595

Surface and Volume Properties
Accessible surface: 685.483	Positive charged surface: 357.124	Negative charged surface: 318.489	Volume: 381.875
Hydrophobic surface: 573.113	Hydrophilic surface: 112.37

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.