MMsINC Database Search


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MMsINC code: MMs00043086

Type: Neutral
Formula: C₇H₈N₂OS

SMILES:

S=C(N)c1ccc(OC)nc1

InChI:

InChI=1/C7H8N2OS/c1-10-6-3-2-5(4-9-6)7(8)11/h2-4H,1H3,(H2,8,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4091 kcal/mol

Physical Properties
Molecular Weight: 168.22 g/mol	logS: -1.79389	SlogP: 0.7244	Reactive groups: 0

Topological Properties
Globularity: 0.0272545	Sterimol/B1: 2.3099	Sterimol/B2: 2.73313	Sterimol/B3: 3.20872
Sterimol/B4: 4.67757	Sterimol/L: 12.1328

Surface and Volume Properties
Accessible surface: 354.773	Positive charged surface: 228.794	Negative charged surface: 125.979	Volume: 154.25
Hydrophobic surface: 199.77	Hydrophilic surface: 155.003

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.