MMsINC Database Search


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MMsINC code: MMs01223766

Type: Neutral
Formula: C₆H₈N₂OS

SMILES:

s1cccc1CNC(=O)N

InChI:

InChI=1/C6H8N2OS/c7-6(9)8-4-5-2-1-3-10-5/h1-3H,4H2,(H3,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.6943 kcal/mol

Physical Properties
Molecular Weight: 156.209 g/mol	logS: -1.28489	SlogP: 1.1828	Reactive groups: 0

Topological Properties
Globularity: 0.101211	Sterimol/B1: 2.70007	Sterimol/B2: 2.83767	Sterimol/B3: 3.43103
Sterimol/B4: 4.44689	Sterimol/L: 11.5005

Surface and Volume Properties
Accessible surface: 339.74	Positive charged surface: 189.191	Negative charged surface: 150.548	Volume: 141
Hydrophobic surface: 202.174	Hydrophilic surface: 137.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.