MMsINC Database Search


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MMsINC code: MMs01081483

Type: Ionized
Formula: C₁₀H₈N₂O₅S₂-2

SMILES:

S(=O)([O-])(=[NH])c1cc(O)c2c(c1)cc(S(=O)([O-])=[NH])cc2

InChI:

InChI=1/C10H8N2O5S2/c11-18(14,15)7-1-2-9-6(3-7)4-8(5-10(9)13)19(12,16)17/h1-5H,(H3-2,11,12,13,14,15,16,17)/q-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7515 kcal/mol

Physical Properties
Molecular Weight: 300.315 g/mol	logS: -3.40281	SlogP: 0.4886	Reactive groups: 0

Topological Properties
Globularity: 0.0581203	Sterimol/B1: 3.05622	Sterimol/B2: 3.33026	Sterimol/B3: 3.72077
Sterimol/B4: 5.4208	Sterimol/L: 13.4057

Surface and Volume Properties
Accessible surface: 450.176	Positive charged surface: 145.827	Negative charged surface: 293.277	Volume: 224.375
Hydrophobic surface: 200.347	Hydrophilic surface: 249.829

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs01081482
CHEMSTAR-ZINC02490594