MMsINC Database Search


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MMsINC code: MMs02637861

Type: Ionized
Formula: C₁₅H₁₁NO₆S-2

SMILES:

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

InChI:

InChI=1/C15H13NO6S/c17-14(18)11-3-1-10(2-4-11)9-16-23(21,22)13-7-5-12(6-8-13)15(19)20/h1-8,16H,9H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7005 kcal/mol

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -3.45046	SlogP: -0.8415	Reactive groups: 0

Topological Properties
Globularity: 0.104958	Sterimol/B1: 3.07973	Sterimol/B2: 4.39295	Sterimol/B3: 4.71751
Sterimol/B4: 5.90481	Sterimol/L: 14.7727

Surface and Volume Properties
Accessible surface: 524.919	Positive charged surface: 214.078	Negative charged surface: 310.841	Volume: 274.875
Hydrophobic surface: 257.292	Hydrophilic surface: 267.627

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:

MMs02637860
PUBCHEM-ZINC00189868