MMsINC Database Search


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MMsINC code: MMs00021606

Type: Neutral
Formula: C₇H₈N₂OS

SMILES:

S=C(Nc1cc(O)ccc1)N

InChI:

InChI=1/C7H8N2OS/c8-7(11)9-5-2-1-3-6(10)4-5/h1-4,10H,(H3,8,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0191 kcal/mol

Physical Properties
Molecular Weight: 168.22 g/mol	logS: -2.2073	SlogP: 1.0477	Reactive groups: 0

Topological Properties
Globularity: 0.0435917	Sterimol/B1: 2.18779	Sterimol/B2: 2.53856	Sterimol/B3: 3.92798
Sterimol/B4: 5.24127	Sterimol/L: 10.7377

Surface and Volume Properties
Accessible surface: 346.577	Positive charged surface: 195.434	Negative charged surface: 151.143	Volume: 150
Hydrophobic surface: 145.077	Hydrophilic surface: 201.5

Pharmacophoric Properties
Hydrogen bond donors: 3	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.