MMsINC Database Search


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MMsINC code: MMs03487411

Type: Neutral
Formula: C₁₅H₁₅NO₂S

SMILES:

s1cccc1\C=C/C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C15H15NO2S/c1-18-13-6-4-12(5-7-13)11-16-15(17)9-8-14-3-2-10-19-14/h2-10H,11H2,1H3,(H,16,17)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7674 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.66178	SlogP: 3.3527	Reactive groups: 0

Topological Properties
Globularity: 0.0481998	Sterimol/B1: 3.00032	Sterimol/B2: 3.48498	Sterimol/B3: 3.76318
Sterimol/B4: 4.66065	Sterimol/L: 17.611

Surface and Volume Properties
Accessible surface: 526.049	Positive charged surface: 314.65	Negative charged surface: 211.399	Volume: 263.75
Hydrophobic surface: 480.711	Hydrophilic surface: 45.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.