MMsINC Database Search


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MMsINC code: MMs00000182

Type: Neutral
Formula: C₇H₆N₂OS

SMILES:

s1c2cc(O)ccc2nc1N

InChI:

InChI=1/C7H6N2OS/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H,(H2,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9687 kcal/mol

Physical Properties
Molecular Weight: 166.204 g/mol	logS: -2.03066	SlogP: 1.5841	Reactive groups: 0

Topological Properties
Globularity: 0.00527405	Sterimol/B1: 2.15624	Sterimol/B2: 2.21376	Sterimol/B3: 2.99173
Sterimol/B4: 4.91464	Sterimol/L: 11.1667

Surface and Volume Properties
Accessible surface: 333.442	Positive charged surface: 187.585	Negative charged surface: 145.857	Volume: 143.25
Hydrophobic surface: 174.82	Hydrophilic surface: 158.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.