MMsINC Database Search


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MMsINC code: MMs00395184

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2cc(ccc2)C)CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1969 kcal/mol

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

Topological Properties
Globularity: 0.0400395	Sterimol/B1: 2.52577	Sterimol/B2: 2.99317	Sterimol/B3: 4.82239
Sterimol/B4: 5.76271	Sterimol/L: 19.5381

Surface and Volume Properties
Accessible surface: 616.066	Positive charged surface: 358.856	Negative charged surface: 257.21	Volume: 336.625
Hydrophobic surface: 527.734	Hydrophilic surface: 88.332

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.