MMsINC Database Search


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MMsINC code: MMs00753816

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C20H24N2O4S/c1-13-9-14(2)11-19(10-13)22(27(5,25)26)15(3)20(24)21-18-8-6-7-17(12-18)16(4)23/h6-12,15H,1-5H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.89 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.88219	SlogP: 3.29924	Reactive groups: 0

Topological Properties
Globularity: 0.154529	Sterimol/B1: 2.3767	Sterimol/B2: 2.43764	Sterimol/B3: 6.52393
Sterimol/B4: 8.35535	Sterimol/L: 14.3692

Surface and Volume Properties
Accessible surface: 654.067	Positive charged surface: 376.971	Negative charged surface: 277.096	Volume: 365.25
Hydrophobic surface: 517.333	Hydrophilic surface: 136.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.