MMsINC Database Search


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MMsINC code: MMs03760858

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(c1cc(OC)c(OC)cc1)c1ncccn1

InChI:

InChI=1/C12H12N2O2S/c1-15-10-5-4-9(8-11(10)16-2)17-12-13-6-3-7-14-12/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3319 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -3.8355	SlogP: 2.645	Reactive groups: 0

Topological Properties
Globularity: 0.123404	Sterimol/B1: 2.12553	Sterimol/B2: 3.19745	Sterimol/B3: 4.95649
Sterimol/B4: 7.39785	Sterimol/L: 13.8731

Surface and Volume Properties
Accessible surface: 472.025	Positive charged surface: 351.366	Negative charged surface: 120.659	Volume: 229.5
Hydrophobic surface: 392.346	Hydrophilic surface: 79.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.