MMsINC Database Search


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MMsINC code: MMs00528179

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1cccc1CC(=O)NC(C)c1ccc(O)cc1

InChI:

InChI=1/C14H15NO2S/c1-10(11-4-6-12(16)7-5-11)15-14(17)9-13-3-2-8-18-13/h2-8,10,16H,9H2,1H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1616 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.13231	SlogP: 2.96907	Reactive groups: 0

Topological Properties
Globularity: 0.0844107	Sterimol/B1: 2.24664	Sterimol/B2: 2.49189	Sterimol/B3: 4.53691
Sterimol/B4: 5.74149	Sterimol/L: 16.0884

Surface and Volume Properties
Accessible surface: 506.321	Positive charged surface: 279.441	Negative charged surface: 226.881	Volume: 250.625
Hydrophobic surface: 402.891	Hydrophilic surface: 103.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.