MMsINC Database Search


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MMsINC code: MMs01504267

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C18H19NO5S/c1-25(22,23)16-9-7-15(8-10-16)18(21)24-13-17(20)19-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2945 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -3.90924	SlogP: 1.60577	Reactive groups: 0

Topological Properties
Globularity: 0.0281402	Sterimol/B1: 2.38678	Sterimol/B2: 2.6945	Sterimol/B3: 4.67953
Sterimol/B4: 6.24677	Sterimol/L: 21.078

Surface and Volume Properties
Accessible surface: 638.013	Positive charged surface: 357.107	Negative charged surface: 280.905	Volume: 328.875
Hydrophobic surface: 479.862	Hydrophilic surface: 158.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.