MMsINC Database Search


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MMsINC code: MMs01318698

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NCC(OC)=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O5S/c1-14-7-9-17(10-8-14)28(25,26)22-13-16-6-4-3-5-15(16)11-18(22)20(24)21-12-19(23)27-2/h3-10,18H,11-13H2,1-2H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1284 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.30487	SlogP: 1.66619	Reactive groups: 1

Topological Properties
Globularity: 0.133854	Sterimol/B1: 2.36698	Sterimol/B2: 3.41275	Sterimol/B3: 6.04187
Sterimol/B4: 10.4495	Sterimol/L: 16.2785

Surface and Volume Properties
Accessible surface: 643.54	Positive charged surface: 410.267	Negative charged surface: 233.273	Volume: 364.25
Hydrophobic surface: 520.527	Hydrophilic surface: 123.013

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.