MMsINC Database Search


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MMsINC code: MMs02859306

Type: Ionized
Formula: C₁₄H₁₂N₂O₆S₂-2

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H14N2O6S2/c15-23(19,20)12-5-1-10(2-6-12)9-16-24(21,22)13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H3,15,17,18,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8262 kcal/mol

Physical Properties
Molecular Weight: 368.39 g/mol	logS: -3.47161	SlogP: -0.2334	Reactive groups: 0

Topological Properties
Globularity: 0.0757949	Sterimol/B1: 3.22466	Sterimol/B2: 3.75622	Sterimol/B3: 3.91758
Sterimol/B4: 6.03756	Sterimol/L: 16.9345

Surface and Volume Properties
Accessible surface: 567.008	Positive charged surface: 217.649	Negative charged surface: 349.359	Volume: 291.375
Hydrophobic surface: 285.908	Hydrophilic surface: 281.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 5	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:

MMs02859305
PUBCHEM-ZINC02032322