MMsINC Database Search


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MMsINC code: MMs00020801

Type: Neutral
Formula: C₉H₁₀N₂OS

SMILES:

Sc1[nH]c2c(n1)cc(OCC)cc2

InChI:

InChI=1/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)11-9(13)10-7/h3-5H,2H2,1H3,(H2,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4844 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -3.80189	SlogP: 2.2503	Reactive groups: 0

Topological Properties
Globularity: 0.0195507	Sterimol/B1: 2.38173	Sterimol/B2: 2.544	Sterimol/B3: 3.28416
Sterimol/B4: 4.5481	Sterimol/L: 14.3862

Surface and Volume Properties
Accessible surface: 399.174	Positive charged surface: 231.63	Negative charged surface: 167.545	Volume: 179.75
Hydrophobic surface: 248.86	Hydrophilic surface: 150.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.