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MMsINC code: MMs01660452

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCCCC1)/C(=C\c1ccncc1)/C(O)=O

InChI:

InChI=1/C17H18N2O4S2/c20-17(21)14(12-13-6-8-18-9-7-13)15-4-5-16(24-15)25(22,23)19-10-2-1-3-11-19/h4-9,12H,1-3,10-11H2,(H,20,21)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1369 kcal/mol

Physical Properties
Molecular Weight: 378.473 g/mol	logS: -3.16509	SlogP: 2.9429	Reactive groups: 0

Topological Properties
Globularity: 0.0687819	Sterimol/B1: 2.52126	Sterimol/B2: 3.91976	Sterimol/B3: 5.16396
Sterimol/B4: 6.25113	Sterimol/L: 18.2081

Surface and Volume Properties
Accessible surface: 602.628	Positive charged surface: 390.983	Negative charged surface: 211.645	Volume: 328
Hydrophobic surface: 462.331	Hydrophilic surface: 140.297

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01660453
ENAMINE-ZINC06274875