MMsINC Database Search


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MMsINC code: MMs00500013

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

s1c(ccc1C(=O)NCc1ccccc1)C#CC(O)(C)C

InChI:

InChI=1/C17H17NO2S/c1-17(2,20)11-10-14-8-9-15(21-14)16(19)18-12-13-6-4-3-5-7-13/h3-9,20H,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8998 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -4.61218	SlogP: 3.06691	Reactive groups: 0

Topological Properties
Globularity: 0.0481549	Sterimol/B1: 2.56627	Sterimol/B2: 3.36888	Sterimol/B3: 3.87986
Sterimol/B4: 7.82111	Sterimol/L: 17.0213

Surface and Volume Properties
Accessible surface: 592.815	Positive charged surface: 325.816	Negative charged surface: 266.999	Volume: 296
Hydrophobic surface: 456.795	Hydrophilic surface: 136.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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.