MMsINC Database Search


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MMsINC code: MMs00888221

Type: Ionized
Formula: C₁₀H₈ClN₂O₄S₃-

SMILES:

Clc1sc(S(=O)(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C10H8ClN2O4S3/c11-9-5-6-10(18-9)20(16,17)13-7-1-3-8(4-2-7)19(12,14)15/h1-6,13H,(H-,12,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0537 kcal/mol

Physical Properties
Molecular Weight: 351.835 g/mol	logS: -4.30828	SlogP: 2.1739	Reactive groups: 0

Topological Properties
Globularity: 0.189326	Sterimol/B1: 2.39271	Sterimol/B2: 4.11886	Sterimol/B3: 5.26392
Sterimol/B4: 5.69089	Sterimol/L: 13.214

Surface and Volume Properties
Accessible surface: 499.337	Positive charged surface: 152.94	Negative charged surface: 346.397	Volume: 255.75
Hydrophobic surface: 309.005	Hydrophilic surface: 190.332

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

search links for this molecule:

Parent related molecule:

MMs00888220
CHEMDIV-ZINC02838667