MMsINC Database Search


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MMsINC code: MMs01016721

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H22N2O3S/c1-13(2)14-4-7-17(8-5-14)20-19(22)16-6-9-18-15(12-16)10-11-21(18)25(3,23)24/h4-9,12-13H,10-11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2882 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.95666	SlogP: 3.38437	Reactive groups: 0

Topological Properties
Globularity: 0.0348317	Sterimol/B1: 2.67376	Sterimol/B2: 3.37488	Sterimol/B3: 4.03139
Sterimol/B4: 5.0956	Sterimol/L: 19.0877

Surface and Volume Properties
Accessible surface: 619.4	Positive charged surface: 371.672	Negative charged surface: 247.728	Volume: 337.125
Hydrophobic surface: 481.028	Hydrophilic surface: 138.372

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.