MMsINC Database Search


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MMsINC code: MMs01042249

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1cc2c(N(C)C(=O)C2(C)C)cc1

InChI:

InChI=1/C19H22N2O3S/c1-13-5-7-14(8-6-13)12-20-25(23,24)15-9-10-17-16(11-15)19(2,3)18(22)21(17)4/h5-11,20H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.348 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.14819	SlogP: 2.99392	Reactive groups: 0

Topological Properties
Globularity: 0.120077	Sterimol/B1: 2.73604	Sterimol/B2: 4.4225	Sterimol/B3: 4.84328
Sterimol/B4: 6.35053	Sterimol/L: 17.0763

Surface and Volume Properties
Accessible surface: 617.883	Positive charged surface: 368.514	Negative charged surface: 249.369	Volume: 337.5
Hydrophobic surface: 471.922	Hydrophilic surface: 145.961

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