MMsINC Database Search


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MMsINC code: MMs00679794

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O)Cc1ccccc1

InChI:

InChI=1/C22H19NO3S/c24-21(23-20-9-5-4-8-19(20)22(25)26)18-12-10-17(11-13-18)15-27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9029 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -6.05761	SlogP: 5.6033	Reactive groups: 0

Topological Properties
Globularity: 0.0442466	Sterimol/B1: 2.72648	Sterimol/B2: 4.07069	Sterimol/B3: 5.31347
Sterimol/B4: 6.13767	Sterimol/L: 20.3588

Surface and Volume Properties
Accessible surface: 664.209	Positive charged surface: 373.378	Negative charged surface: 290.831	Volume: 358.875
Hydrophobic surface: 514.808	Hydrophilic surface: 149.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00679795
CHEMBRIDGE-ZINC01173549