MMsINC Database Search


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MMsINC code: MMs02962164

Type: Ionized
Formula: C₁₄H₉NO₆S-2

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H11NO6S/c16-13(17)9-6-10(14(18)19)8-11(7-9)15-22(20,21)12-4-2-1-3-5-12/h1-8,15H,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1095 kcal/mol

Physical Properties
Molecular Weight: 319.293 g/mol	logS: -3.50642	SlogP: -0.7856	Reactive groups: 0

Topological Properties
Globularity: 0.394662	Sterimol/B1: 2.53153	Sterimol/B2: 5.32181	Sterimol/B3: 5.41542
Sterimol/B4: 6.92661	Sterimol/L: 11.0708

Surface and Volume Properties
Accessible surface: 488.165	Positive charged surface: 186.007	Negative charged surface: 302.158	Volume: 260
Hydrophobic surface: 226.633	Hydrophilic surface: 261.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02962163
PUBCHEM-ZINC02933689