MMsINC Database Search


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MMsINC code: MMs00326061

Type: Ionized
Formula: C₁₁H₉N₂O₃S₂-

SMILES:

s1cccc1C(=O)Nc1cc(S(=O)([O-])=[NH])ccc1

InChI:

InChI=1/C11H10N2O3S2/c12-18(15,16)9-4-1-3-8(7-9)13-11(14)10-5-2-6-17-10/h1-7H,(H3,12,13,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7972 kcal/mol

Physical Properties
Molecular Weight: 281.336 g/mol	logS: -3.41254	SlogP: 1.972	Reactive groups: 0

Topological Properties
Globularity: 0.0182352	Sterimol/B1: 2.52391	Sterimol/B2: 2.7583	Sterimol/B3: 3.37752
Sterimol/B4: 6.5095	Sterimol/L: 15.0342

Surface and Volume Properties
Accessible surface: 468.049	Positive charged surface: 173.979	Negative charged surface: 294.07	Volume: 230.875
Hydrophobic surface: 323.541	Hydrophilic surface: 144.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00326060
ASINEX-ZINC04325114