MMsINC Database Search


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MMsINC code: MMs01868419

Type: Neutral
Formula: C₁₀H₁₀N₂OS

SMILES:

Sc1nc(c2c(n1)cc(OC)cc2)C

InChI:

InChI=1/C10H10N2OS/c1-6-8-4-3-7(13-2)5-9(8)12-10(14)11-6/h3-5H,1-2H3,(H,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0007 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -4.11791	SlogP: 2.23552	Reactive groups: 0

Topological Properties
Globularity: 0.0245534	Sterimol/B1: 1.98274	Sterimol/B2: 2.47958	Sterimol/B3: 2.52975
Sterimol/B4: 6.95731	Sterimol/L: 12.9668

Surface and Volume Properties
Accessible surface: 402.789	Positive charged surface: 240.617	Negative charged surface: 156.862	Volume: 190.25
Hydrophobic surface: 292.613	Hydrophilic surface: 110.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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.