MMsINC Database Search


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MMsINC code: MMs00271976

Type: Ionized
Formula: C₁₀H₉N₂O₄S₃-

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C10H9N2O4S3/c11-18(13,14)9-5-3-8(4-6-9)12-19(15,16)10-2-1-7-17-10/h1-7,12H,(H-,11,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7551 kcal/mol

Physical Properties
Molecular Weight: 317.39 g/mol	logS: -3.26273	SlogP: 1.5205	Reactive groups: 0

Topological Properties
Globularity: 0.188525	Sterimol/B1: 2.35881	Sterimol/B2: 2.9896	Sterimol/B3: 4.72178
Sterimol/B4: 6.39382	Sterimol/L: 12.922

Surface and Volume Properties
Accessible surface: 476.688	Positive charged surface: 170.817	Negative charged surface: 305.871	Volume: 242.625
Hydrophobic surface: 284.433	Hydrophilic surface: 192.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs00271975
ASINEX-ZINC02464708