MMsINC Database Search


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MMsINC code: MMs00233311

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S1C(Cc2ccc(OC)cc2)C(=O)NC1=N

InChI:

InChI=1/C11H12N2O2S/c1-15-8-4-2-7(3-5-8)6-9-10(14)13-11(12)16-9/h2-5,9H,6H2,1H3,(H2,12,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3974 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -3.42761	SlogP: 1.40404	Reactive groups: 0

Topological Properties
Globularity: 0.0419881	Sterimol/B1: 2.68487	Sterimol/B2: 3.32737	Sterimol/B3: 3.37041
Sterimol/B4: 5.32936	Sterimol/L: 13.9716

Surface and Volume Properties
Accessible surface: 440.535	Positive charged surface: 268.336	Negative charged surface: 172.199	Volume: 214.375
Hydrophobic surface: 255.766	Hydrophilic surface: 184.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.