MMsINC Database Search


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MMsINC code: MMs00006166

Type: Neutral
Formula: C₆H₆N₂S

SMILES:

S=C(N)c1cccnc1

InChI:

InChI=1/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1312 kcal/mol

Physical Properties
Molecular Weight: 138.194 g/mol	logS: -1.43225	SlogP: 0.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0298016	Sterimol/B1: 2.10465	Sterimol/B2: 3.33078	Sterimol/B3: 3.65942
Sterimol/B4: 4.13305	Sterimol/L: 9.7337

Surface and Volume Properties
Accessible surface: 305.789	Positive charged surface: 177.871	Negative charged surface: 127.918	Volume: 129.125
Hydrophobic surface: 159.687	Hydrophilic surface: 146.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.