MMsINC Database Search


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MMsINC code: MMs00234697

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.124 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.25236	SlogP: 2.96627	Reactive groups: 0

Topological Properties
Globularity: 0.0639058	Sterimol/B1: 2.79227	Sterimol/B2: 3.97333	Sterimol/B3: 4.15327
Sterimol/B4: 6.22892	Sterimol/L: 17.4209

Surface and Volume Properties
Accessible surface: 582.113	Positive charged surface: 343.296	Negative charged surface: 238.816	Volume: 333.25
Hydrophobic surface: 437.289	Hydrophilic surface: 144.824

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.