MMsINC Database Search


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MMsINC code: MMs00549065

Type: Neutral
Formula: C₈H₈N₂OS

SMILES:

S=C(Nc1ccccc1)C(=O)N

InChI:

InChI=1/C8H8N2OS/c9-7(11)8(12)10-6-4-2-1-3-5-6/h1-5H,(H2,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0464 kcal/mol

Physical Properties
Molecular Weight: 180.231 g/mol	logS: -3.10049	SlogP: 0.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0319928	Sterimol/B1: 2.62029	Sterimol/B2: 3.24019	Sterimol/B3: 3.42854
Sterimol/B4: 4.2387	Sterimol/L: 12.1123

Surface and Volume Properties
Accessible surface: 361.097	Positive charged surface: 185.577	Negative charged surface: 175.521	Volume: 163
Hydrophobic surface: 182.532	Hydrophilic surface: 178.565

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.