MMsINC Database Search


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MMsINC code: MMs03724730

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(CC(=O)Nc1cc(C)c(O)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O2S/c1-12-10-14(7-8-15(12)21)20-17(22)11-23-16-6-2-4-13-5-3-9-19-18(13)16/h2-10,21H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.943 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.78977	SlogP: 3.97962	Reactive groups: 0

Topological Properties
Globularity: 0.0146446	Sterimol/B1: 2.19777	Sterimol/B2: 3.71827	Sterimol/B3: 3.77941
Sterimol/B4: 5.98483	Sterimol/L: 18.213

Surface and Volume Properties
Accessible surface: 575.831	Positive charged surface: 347.841	Negative charged surface: 222.835	Volume: 303.125
Hydrophobic surface: 442.647	Hydrophilic surface: 133.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.