MMsINC Database Search


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MMsINC code: MMs03507173

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(N(C(C)c1ccccc1)CC=C)c1ccc(O)cc1

InChI:

InChI=1/C17H19NO3S/c1-3-13-18(14(2)15-7-5-4-6-8-15)22(20,21)17-11-9-16(19)10-12-17/h3-12,14,19H,1,13H2,2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.485 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.52783	SlogP: 3.4256	Reactive groups: 0

Topological Properties
Globularity: 0.157896	Sterimol/B1: 2.098	Sterimol/B2: 5.54923	Sterimol/B3: 5.68944
Sterimol/B4: 6.10398	Sterimol/L: 14.3698

Surface and Volume Properties
Accessible surface: 532.485	Positive charged surface: 296.179	Negative charged surface: 236.306	Volume: 301.625
Hydrophobic surface: 381.159	Hydrophilic surface: 151.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.