MMsINC Database Search


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MMsINC code: MMs00071467

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(C(C(=O)C)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C18H16N2O2S/c1-12(21)13(2)23-18-19-16-11-7-6-10-15(16)17(22)20(18)14-8-4-3-5-9-14/h3-11,13H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1595 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.62308	SlogP: 4.0452	Reactive groups: 0

Topological Properties
Globularity: 0.123681	Sterimol/B1: 2.35712	Sterimol/B2: 4.85888	Sterimol/B3: 4.9173
Sterimol/B4: 8.00807	Sterimol/L: 12.7996

Surface and Volume Properties
Accessible surface: 554.31	Positive charged surface: 308.434	Negative charged surface: 245.877	Volume: 304.875
Hydrophobic surface: 454.062	Hydrophilic surface: 100.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.