MMsINC Database Search


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MMsINC code: MMs00253494

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccccc2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O3S/c1-15-7-9-18(10-8-15)25(23,24)21-13-11-17(12-14-21)20-19(22)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0331 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.26521	SlogP: 2.57812	Reactive groups: 0

Topological Properties
Globularity: 0.0998795	Sterimol/B1: 1.969	Sterimol/B2: 3.56271	Sterimol/B3: 4.14204
Sterimol/B4: 8.62562	Sterimol/L: 16.1635

Surface and Volume Properties
Accessible surface: 606.638	Positive charged surface: 355.737	Negative charged surface: 250.901	Volume: 335.625
Hydrophobic surface: 513.034	Hydrophilic surface: 93.604

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.