MMsINC Database Search


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MMsINC code: MMs01674464

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1OC)C)c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9081 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.42899	SlogP: 2.9849	Reactive groups: 0

Topological Properties
Globularity: 0.352737	Sterimol/B1: 2.93016	Sterimol/B2: 4.70046	Sterimol/B3: 6.02427
Sterimol/B4: 6.22556	Sterimol/L: 12.9191

Surface and Volume Properties
Accessible surface: 530.512	Positive charged surface: 334.268	Negative charged surface: 196.244	Volume: 310
Hydrophobic surface: 422.286	Hydrophilic surface: 108.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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.