MMsINC Database Search


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MMsINC code: MMs00844384

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(CCC(=O)N1CCc2c1cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO4S/c1-23-15-6-8-16(9-7-15)24(21,22)13-11-18(20)19-12-10-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1849 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -3.53218	SlogP: 2.44827	Reactive groups: 0

Topological Properties
Globularity: 0.0419442	Sterimol/B1: 2.65689	Sterimol/B2: 3.8271	Sterimol/B3: 4.73576
Sterimol/B4: 5.50817	Sterimol/L: 18.9795

Surface and Volume Properties
Accessible surface: 589.069	Positive charged surface: 363.101	Negative charged surface: 225.968	Volume: 316.875
Hydrophobic surface: 488.673	Hydrophilic surface: 100.396

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.