MMsINC Database Search


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MMsINC code: MMs00128331

Type: Neutral
Formula: C₁₃H₈N₂O₂S

SMILES:

s1c2c(nc1-c1ncccc1C(O)=O)cccc2

InChI:

InChI=1/C13H8N2O2S/c16-13(17)8-4-3-7-14-11(8)12-15-9-5-1-2-6-10(9)18-12/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2055 kcal/mol

Physical Properties
Molecular Weight: 256.285 g/mol	logS: -3.43571	SlogP: 3.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0519001	Sterimol/B1: 2.55509	Sterimol/B2: 3.98087	Sterimol/B3: 4.42751
Sterimol/B4: 4.87789	Sterimol/L: 14.0373

Surface and Volume Properties
Accessible surface: 440.405	Positive charged surface: 246.603	Negative charged surface: 193.803	Volume: 224.375
Hydrophobic surface: 329.712	Hydrophilic surface: 110.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00128332
ASINEX-ZINC00408017