MMsINC Database Search


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MMsINC code: MMs00046475

Type: Neutral
Formula: C₈H₆N₂O₂S

SMILES:

s1c2ncccc2c(N)c1C(O)=O

InChI:

InChI=1/C8H6N2O2S/c9-5-4-2-1-3-10-7(4)13-6(5)8(11)12/h1-3H,9H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8499 kcal/mol

Physical Properties
Molecular Weight: 194.214 g/mol	logS: -2.23487	SlogP: 1.5767	Reactive groups: 0

Topological Properties
Globularity: 1.38324e-07	Sterimol/B1: 2.18336	Sterimol/B2: 2.18664	Sterimol/B3: 3.55345
Sterimol/B4: 4.54689	Sterimol/L: 11.6327

Surface and Volume Properties
Accessible surface: 346.715	Positive charged surface: 189.236	Negative charged surface: 151.656	Volume: 159.75
Hydrophobic surface: 185.741	Hydrophilic surface: 160.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00046476
APOLLO-ZINC00161955