MMsINC Database Search


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MMsINC code: MMs00065178

Type: Neutral
Formula: C₁₈H₁₂N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C18H12N2O2S/c21-17(16-6-3-11-23-16)19-13-9-7-12(8-10-13)18-20-14-4-1-2-5-15(14)22-18/h1-11H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0958 kcal/mol

Physical Properties
Molecular Weight: 320.372 g/mol	logS: -6.47721	SlogP: 4.8086	Reactive groups: 0

Topological Properties
Globularity: 0.00579531	Sterimol/B1: 2.42547	Sterimol/B2: 3.01168	Sterimol/B3: 3.81141
Sterimol/B4: 4.47109	Sterimol/L: 19.6281

Surface and Volume Properties
Accessible surface: 563.85	Positive charged surface: 276.369	Negative charged surface: 287.481	Volume: 289.875
Hydrophobic surface: 485.319	Hydrophilic surface: 78.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.