MMsINC Database Search


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MMsINC code: MMs01503287

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1ccc(cc1O)C

InChI:

InChI=1/C19H22N2O4S/c1-14-8-9-17(18(22)12-14)20-19(23)15-6-5-7-16(13-15)26(24,25)21-10-3-2-4-11-21/h5-9,12-13,22H,2-4,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7732 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.13455	SlogP: 3.12752	Reactive groups: 0

Topological Properties
Globularity: 0.0303656	Sterimol/B1: 2.87945	Sterimol/B2: 3.14567	Sterimol/B3: 4.46268
Sterimol/B4: 7.64858	Sterimol/L: 18.4722

Surface and Volume Properties
Accessible surface: 630.494	Positive charged surface: 390.567	Negative charged surface: 239.927	Volume: 342.375
Hydrophobic surface: 496.036	Hydrophilic surface: 134.458

Pharmacophoric Properties
Hydrogen bond donors: 2	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.