MMsINC Database Search


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MMsINC code: MMs02626843

Type: Ionized
Formula: C₁₅H₁₃N₂O₅S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H14N2O5S/c18-14(19)10-16-23(21,22)13-8-6-12(7-9-13)17-15(20)11-4-2-1-3-5-11/h1-9,16H,10H2,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9259 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.44914	SlogP: -0.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0465168	Sterimol/B1: 3.27439	Sterimol/B2: 3.45859	Sterimol/B3: 4.18982
Sterimol/B4: 4.76417	Sterimol/L: 18.0877

Surface and Volume Properties
Accessible surface: 558.158	Positive charged surface: 263.294	Negative charged surface: 294.864	Volume: 286.625
Hydrophobic surface: 348.278	Hydrophilic surface: 209.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02626842
PUBCHEM-ZINC00022062