MMsINC Database Search


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MMsINC code: MMs02114056

Type: Neutral
Formula: C₁₀H₁₀N₂OS

SMILES:

s1cc(c2c1cccc2)C/C(=N\O)/N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9711 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -3.01412	SlogP: 2.19017	Reactive groups: 0

Topological Properties
Globularity: 0.189448	Sterimol/B1: 2.51586	Sterimol/B2: 2.8925	Sterimol/B3: 4.86144
Sterimol/B4: 6.46905	Sterimol/L: 11.3547

Surface and Volume Properties
Accessible surface: 402.103	Positive charged surface: 224.668	Negative charged surface: 174.416	Volume: 189.625
Hydrophobic surface: 274.026	Hydrophilic surface: 128.077

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.