MMsINC Database Search


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MMsINC code: MMs00220695

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4549 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.68669	SlogP: 3.85782	Reactive groups: 0

Topological Properties
Globularity: 0.101138	Sterimol/B1: 2.48264	Sterimol/B2: 4.41408	Sterimol/B3: 5.84307
Sterimol/B4: 6.20709	Sterimol/L: 15.8064

Surface and Volume Properties
Accessible surface: 551.515	Positive charged surface: 276.354	Negative charged surface: 264.173	Volume: 302.75
Hydrophobic surface: 468.741	Hydrophilic surface: 82.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.