MMsINC Database Search


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MMsINC code: MMs02237283

Type: Ionized
Formula: C₁₃H₁₀NO₂S₂-

SMILES:

S(Sc1ccccc1N)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H11NO2S2/c14-10-6-2-4-8-12(10)18-17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.095 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -5.28467	SlogP: 2.4317	Reactive groups: 1

Topological Properties
Globularity: 0.19087	Sterimol/B1: 2.28225	Sterimol/B2: 3.92143	Sterimol/B3: 5.64345
Sterimol/B4: 5.81351	Sterimol/L: 11.4685

Surface and Volume Properties
Accessible surface: 458.635	Positive charged surface: 218.505	Negative charged surface: 240.131	Volume: 246
Hydrophobic surface: 345.255	Hydrophilic surface: 113.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02237282
NCID-ZINC01579485