MMsINC Database Search


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MMsINC code: MMs00301894

Type: Neutral
Formula: C₁₀H₁₀N₂OS

SMILES:

S1C(Cc2ccccc2)C(=O)NC1=N

InChI:

InChI=1/C10H10N2OS/c11-10-12-9(13)8(14-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6859 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -3.37723	SlogP: 1.39544	Reactive groups: 0

Topological Properties
Globularity: 0.0562643	Sterimol/B1: 2.63829	Sterimol/B2: 3.40614	Sterimol/B3: 3.43571
Sterimol/B4: 4.72147	Sterimol/L: 12.4806

Surface and Volume Properties
Accessible surface: 393.532	Positive charged surface: 207.038	Negative charged surface: 186.494	Volume: 188.875
Hydrophobic surface: 221.895	Hydrophilic surface: 171.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.