MMsINC Database Search


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MMsINC code: MMs01991476

Type: Neutral
Formula: C₁₀H₈N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)Nc1cc(cnc1)C(O)=O

InChI:

InChI=1/C10H8N2O4S2/c13-10(14)7-4-8(6-11-5-7)12-18(15,16)9-2-1-3-17-9/h1-6,12H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7576 kcal/mol

Physical Properties
Molecular Weight: 284.316 g/mol	logS: -1.72299	SlogP: 1.6421	Reactive groups: 0

Topological Properties
Globularity: 0.184043	Sterimol/B1: 2.434	Sterimol/B2: 2.86447	Sterimol/B3: 4.41334
Sterimol/B4: 6.58388	Sterimol/L: 11.1938

Surface and Volume Properties
Accessible surface: 440.327	Positive charged surface: 224.302	Negative charged surface: 216.025	Volume: 220.375
Hydrophobic surface: 243.745	Hydrophilic surface: 196.582

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

MMs01991477
IFLAB-ZINC02458696