MMsINC Database Search


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MMsINC code: MMs02103741

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

s1c(ccc1C(=O)N(C)c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17NO2S/c1-20(15-6-4-3-5-7-15)19(21)18-13-12-17(23-18)14-8-10-16(22-2)11-9-14/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.426 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.50111	SlogP: 4.7003	Reactive groups: 0

Topological Properties
Globularity: 0.00580069	Sterimol/B1: 2.16232	Sterimol/B2: 2.82061	Sterimol/B3: 2.85646
Sterimol/B4: 6.04082	Sterimol/L: 20.0629

Surface and Volume Properties
Accessible surface: 560.86	Positive charged surface: 330.572	Negative charged surface: 230.289	Volume: 310.5
Hydrophobic surface: 524.154	Hydrophilic surface: 36.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.