MMsINC Database Search


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MMsINC code: MMs00496425

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

s1cc2c(CCCC2)c1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C16H17NO2S/c1-19-14-9-5-4-8-13(14)17-16(18)15-12-7-3-2-6-11(12)10-20-15/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8132 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -4.46126	SlogP: 3.88774	Reactive groups: 0

Topological Properties
Globularity: 0.0291649	Sterimol/B1: 2.59921	Sterimol/B2: 2.78106	Sterimol/B3: 3.42745
Sterimol/B4: 7.13391	Sterimol/L: 14.8802

Surface and Volume Properties
Accessible surface: 516.08	Positive charged surface: 348.527	Negative charged surface: 167.553	Volume: 274.375
Hydrophobic surface: 483.606	Hydrophilic surface: 32.474

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.