MMsINC Database Search


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MMsINC code: MMs02954510

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C19H24N2O3S/c1-13-6-11-17(14(2)12-13)21-25(23,24)16-9-7-15(8-10-16)20-18(22)19(3,4)5/h6-12,21H,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.324 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.49587	SlogP: 4.08884	Reactive groups: 0

Topological Properties
Globularity: 0.111302	Sterimol/B1: 2.02426	Sterimol/B2: 4.36258	Sterimol/B3: 4.56414
Sterimol/B4: 9.12238	Sterimol/L: 16.24

Surface and Volume Properties
Accessible surface: 617.099	Positive charged surface: 360.866	Negative charged surface: 256.233	Volume: 346.25
Hydrophobic surface: 467.001	Hydrophilic surface: 150.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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.