MMsINC Database Search


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MMsINC code: MMs03110197

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S(CC(=O)C)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C11H12N2O2S/c1-7(14)6-16-11-12-9-4-3-8(15-2)5-10(9)13-11/h3-5H,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.097 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -3.81681	SlogP: 2.2526	Reactive groups: 1

Topological Properties
Globularity: 0.0102098	Sterimol/B1: 2.37486	Sterimol/B2: 2.37532	Sterimol/B3: 2.83692
Sterimol/B4: 5.13222	Sterimol/L: 16.6676

Surface and Volume Properties
Accessible surface: 461.731	Positive charged surface: 295.573	Negative charged surface: 166.158	Volume: 219.125
Hydrophobic surface: 325.601	Hydrophilic surface: 136.13

Pharmacophoric Properties
Hydrogen bond donors: 2	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.