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MMsINC code: MMs00999353

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H22N2O5S/c23-19(21-17-9-5-8-16(13-17)20(24)25)15-7-6-10-18(14-15)28(26,27)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9257 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.19375	SlogP: 3.2018	Reactive groups: 0

Topological Properties
Globularity: 0.0282991	Sterimol/B1: 3.43085	Sterimol/B2: 3.96578	Sterimol/B3: 5.16458
Sterimol/B4: 6.47656	Sterimol/L: 18.2531

Surface and Volume Properties
Accessible surface: 635.591	Positive charged surface: 375.308	Negative charged surface: 260.283	Volume: 360.5
Hydrophobic surface: 454.785	Hydrophilic surface: 180.806

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00999354
CHEMDIV-ZINC06720189