MMsINC Database Search


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MMsINC code: MMs02953230

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c(cccc1C)CC)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C20H24N2O4S/c1-5-16-9-6-8-14(2)20(16)21-19(24)13-22(27(4,25)26)18-11-7-10-17(12-18)15(3)23/h6-12H,5,13H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.191 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.4433	SlogP: 3.16469	Reactive groups: 0

Topological Properties
Globularity: 0.157822	Sterimol/B1: 2.28635	Sterimol/B2: 4.05003	Sterimol/B3: 4.28365
Sterimol/B4: 8.63147	Sterimol/L: 15.6948

Surface and Volume Properties
Accessible surface: 607.923	Positive charged surface: 340.833	Negative charged surface: 267.089	Volume: 366.375
Hydrophobic surface: 466.53	Hydrophilic surface: 141.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.