MMsINC Database Search


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MMsINC code: MMs00128657

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

S(CC(OC)=O)c1nc2c(cc1Cc1ccccc1)cccc2

InChI:

InChI=1/C19H17NO2S/c1-22-18(21)13-23-19-16(11-14-7-3-2-4-8-14)12-15-9-5-6-10-17(15)20-19/h2-10,12H,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3215 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.51718	SlogP: 4.09067	Reactive groups: 1

Topological Properties
Globularity: 0.0944091	Sterimol/B1: 3.48297	Sterimol/B2: 3.96027	Sterimol/B3: 5.51392
Sterimol/B4: 7.84161	Sterimol/L: 14.7776

Surface and Volume Properties
Accessible surface: 587.498	Positive charged surface: 364.494	Negative charged surface: 217.04	Volume: 310.25
Hydrophobic surface: 512.04	Hydrophilic surface: 75.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.