MMsINC Database Search


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MMsINC code: MMs00014073

Type: Neutral
Formula: C₉H₆N₂OS

SMILES:

s1c2cc(OC)ccc2nc1C#N

InChI:

InChI=1/C9H6N2OS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9611 kcal/mol

Physical Properties
Molecular Weight: 190.226 g/mol	logS: -2.30312	SlogP: 2.17658	Reactive groups: 0

Topological Properties
Globularity: 0.00981128	Sterimol/B1: 2.3742	Sterimol/B2: 2.3759	Sterimol/B3: 3.84803
Sterimol/B4: 4.01562	Sterimol/L: 14.0164

Surface and Volume Properties
Accessible surface: 375.23	Positive charged surface: 206.605	Negative charged surface: 168.625	Volume: 168.25
Hydrophobic surface: 245.989	Hydrophilic surface: 129.241

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.