MMsINC Database Search


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MMsINC code: MMs02459048

Type: Neutral
Formula: C₉H₁₂N₂OS

SMILES:

S(Cc1cc(OC)ccc1)C(N)=N

InChI:

InChI=1/C9H12N2OS/c1-12-8-4-2-3-7(5-8)6-13-9(10)11/h2-5H,6H2,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6166 kcal/mol

Physical Properties
Molecular Weight: 196.274 g/mol	logS: -2.93598	SlogP: 2.08827	Reactive groups: 0

Topological Properties
Globularity: 0.0555569	Sterimol/B1: 1.54373	Sterimol/B2: 3.37628	Sterimol/B3: 4.61963
Sterimol/B4: 4.72272	Sterimol/L: 13.7286

Surface and Volume Properties
Accessible surface: 407.856	Positive charged surface: 276.499	Negative charged surface: 131.357	Volume: 188.875
Hydrophobic surface: 243.997	Hydrophilic surface: 163.859

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.