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MMsINC code: MMs01255396

Type: Neutral
Formula: C₁₅H₁₂N₂O₄S₂

SMILES:

s1c2cc(NS(=O)(=O)c3cc(ccc3)C(O)=O)ccc2nc1C

InChI:

InChI=1/C15H12N2O4S2/c1-9-16-13-6-5-11(8-14(13)22-9)17-23(20,21)12-4-2-3-10(7-12)15(18)19/h2-8,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1467 kcal/mol

Physical Properties
Molecular Weight: 348.403 g/mol	logS: -3.69352	SlogP: 3.10372	Reactive groups: 0

Topological Properties
Globularity: 0.159262	Sterimol/B1: 3.39842	Sterimol/B2: 4.77038	Sterimol/B3: 4.85466
Sterimol/B4: 6.36939	Sterimol/L: 14.0492

Surface and Volume Properties
Accessible surface: 541.194	Positive charged surface: 271.491	Negative charged surface: 269.702	Volume: 287.125
Hydrophobic surface: 346.122	Hydrophilic surface: 195.072

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

MMs01255397
ENAMINE-ZINC02621083