MMsINC Database Search


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MMsINC code: MMs00118916

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

s1c2c(nc1-c1ccccc1)cc(cc2)CC(OCC)=O

InChI:

InChI=1/C17H15NO2S/c1-2-20-16(19)11-12-8-9-15-14(10-12)18-17(21-15)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4709 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -5.52606	SlogP: 4.06887	Reactive groups: 1

Topological Properties
Globularity: 0.0313191	Sterimol/B1: 2.69571	Sterimol/B2: 3.06892	Sterimol/B3: 3.98085
Sterimol/B4: 6.74882	Sterimol/L: 18.3106

Surface and Volume Properties
Accessible surface: 559.025	Positive charged surface: 332.751	Negative charged surface: 226.274	Volume: 283.75
Hydrophobic surface: 474.992	Hydrophilic surface: 84.033

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.