MMsINC Database Search


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MMsINC code: MMs03620386

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(=O)COc1ccc(cc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-3-14-6-8-15(9-7-14)22-12-17(19)18-23(20,21)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8662 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -5.11784	SlogP: 2.44129	Reactive groups: 0

Topological Properties
Globularity: 0.051434	Sterimol/B1: 3.70111	Sterimol/B2: 3.84517	Sterimol/B3: 4.74964
Sterimol/B4: 5.48992	Sterimol/L: 18.7071

Surface and Volume Properties
Accessible surface: 600.314	Positive charged surface: 342.628	Negative charged surface: 257.686	Volume: 308.75
Hydrophobic surface: 464.354	Hydrophilic surface: 135.96

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.