MMsINC Database Search


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MMsINC code: MMs02953091

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(OC)=O)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C20H24N2O5S/c1-13-10-14(2)12-18(11-13)22(28(5,25)26)15(3)19(23)21-17-8-6-16(7-9-17)20(24)27-4/h6-12,15H,1-5H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.919 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.95165	SlogP: 2.88324	Reactive groups: 0

Topological Properties
Globularity: 0.113134	Sterimol/B1: 2.41215	Sterimol/B2: 2.6626	Sterimol/B3: 6.39663
Sterimol/B4: 8.51215	Sterimol/L: 16.6737

Surface and Volume Properties
Accessible surface: 674.263	Positive charged surface: 423.178	Negative charged surface: 251.085	Volume: 373.625
Hydrophobic surface: 537.081	Hydrophilic surface: 137.182

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.