MMsINC Database Search


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MMsINC code: MMs00094368

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C18H18N2O2S/c1-20(2)17-12-6-11-16-15(17)10-7-13-18(16)23(21,22)19-14-8-4-3-5-9-14/h3-13,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.431 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.85201	SlogP: 3.7066	Reactive groups: 0

Topological Properties
Globularity: 0.221204	Sterimol/B1: 4.76236	Sterimol/B2: 4.89664	Sterimol/B3: 5.01691
Sterimol/B4: 5.14957	Sterimol/L: 14.0378

Surface and Volume Properties
Accessible surface: 540.957	Positive charged surface: 336.469	Negative charged surface: 199.151	Volume: 306.875
Hydrophobic surface: 469.546	Hydrophilic surface: 71.411

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.