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MMsINC code: MMs00443643

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H18N2O5S2/c1-11-15(26(23,24)19-8-4-5-9-19)10-14(25-11)16(20)18-13-7-3-2-6-12(13)17(21)22/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8552 kcal/mol

Physical Properties
Molecular Weight: 394.472 g/mol	logS: -3.91027	SlogP: 2.79152	Reactive groups: 0

Topological Properties
Globularity: 0.0749702	Sterimol/B1: 2.17959	Sterimol/B2: 3.87026	Sterimol/B3: 6.06498
Sterimol/B4: 6.4966	Sterimol/L: 17.6664

Surface and Volume Properties
Accessible surface: 601.268	Positive charged surface: 336.483	Negative charged surface: 264.785	Volume: 335.25
Hydrophobic surface: 427.95	Hydrophilic surface: 173.318

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

MMs00443644
ASINEX-ZINC06679633