MMsINC Database Search


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MMsINC code: MMs01016859

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCc2cc(ccc12)C(=O)Nc1ccc(cc1C)C)C

InChI:

InChI=1/C19H22N2O3S/c1-13-6-8-17(14(2)11-13)20-19(22)16-7-9-18-15(12-16)5-4-10-21(18)25(3,23)24/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8755 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.28846	SlogP: 3.26791	Reactive groups: 0

Topological Properties
Globularity: 0.0241896	Sterimol/B1: 2.97668	Sterimol/B2: 3.86007	Sterimol/B3: 4.31209
Sterimol/B4: 5.82843	Sterimol/L: 17.7834

Surface and Volume Properties
Accessible surface: 603.298	Positive charged surface: 358.428	Negative charged surface: 244.87	Volume: 334.25
Hydrophobic surface: 511.064	Hydrophilic surface: 92.234

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.