MMsINC Database Search


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MMsINC code: MMs00895340

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccc(cc1)C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO6S/c1-24-15-7-9-16(10-8-15)26(22,23)12-11-17(20)19-14-5-3-13(4-6-14)18(21)25-2/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5002 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -3.83603	SlogP: 2.2843	Reactive groups: 0

Topological Properties
Globularity: 0.0368746	Sterimol/B1: 2.31111	Sterimol/B2: 2.71739	Sterimol/B3: 4.92638
Sterimol/B4: 7.09005	Sterimol/L: 20.6688

Surface and Volume Properties
Accessible surface: 648.921	Positive charged surface: 412.51	Negative charged surface: 236.411	Volume: 335
Hydrophobic surface: 499.837	Hydrophilic surface: 149.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.