MMsINC Database Search


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MMsINC code: MMs02777365

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C20H24N2O4S/c1-14(2)16-8-10-19(11-9-16)22(27(4,25)26)13-20(24)21-18-7-5-6-17(12-18)15(3)23/h5-12,14H,13H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.39 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -5.1115	SlogP: 3.4173	Reactive groups: 0

Topological Properties
Globularity: 0.0857648	Sterimol/B1: 3.53478	Sterimol/B2: 3.81015	Sterimol/B3: 4.17902
Sterimol/B4: 8.94842	Sterimol/L: 16.1612

Surface and Volume Properties
Accessible surface: 664.578	Positive charged surface: 392.228	Negative charged surface: 272.351	Volume: 368.125
Hydrophobic surface: 495.257	Hydrophilic surface: 169.321

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.