MMsINC Database Search


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MMsINC code: MMs00049914

Type: Ionized
Formula: C₁₂H₆N₂O₄S₂-2

SMILES:

S(Sc1ncc(cc1)C(=O)[O-])c1ncc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9321 kcal/mol

Physical Properties
Molecular Weight: 306.322 g/mol	logS: -3.89988	SlogP: 0.003	Reactive groups: 1

Topological Properties
Globularity: 0.074376	Sterimol/B1: 2.4129	Sterimol/B2: 4.37527	Sterimol/B3: 4.39198
Sterimol/B4: 5.3349	Sterimol/L: 14.7763

Surface and Volume Properties
Accessible surface: 488.797	Positive charged surface: 192.862	Negative charged surface: 295.935	Volume: 246.625
Hydrophobic surface: 279.998	Hydrophilic surface: 208.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00049913
APOLLO-ZINC01729389