MMsINC Database Search


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MMsINC code: MMs00552531

Type: Neutral
Formula: C₂₂H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C22H17NO4S/c1-14(15-7-3-2-4-8-15)23-28(26,27)16-11-12-19-20(13-16)22(25)18-10-6-5-9-17(18)21(19)24/h2-14,23H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8429 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -5.81809	SlogP: 3.597	Reactive groups: 0

Topological Properties
Globularity: 0.165502	Sterimol/B1: 2.13378	Sterimol/B2: 4.95493	Sterimol/B3: 6.17225
Sterimol/B4: 6.8066	Sterimol/L: 16.043

Surface and Volume Properties
Accessible surface: 606.417	Positive charged surface: 298.151	Negative charged surface: 308.266	Volume: 350.625
Hydrophobic surface: 452.036	Hydrophilic surface: 154.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.