MMsINC Database Search


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MMsINC code: MMs01717610

Type: Neutral
Formula: C₂₀H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC)c1c2c(ccc1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C20H19NO2S/c1-2-21(20-14-8-12-18-11-6-7-13-19(18)20)24(22,23)16-15-17-9-4-3-5-10-17/h3-16H,2H2,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0055 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -5.544	SlogP: 4.6668	Reactive groups: 0

Topological Properties
Globularity: 0.202396	Sterimol/B1: 2.23512	Sterimol/B2: 2.86487	Sterimol/B3: 6.3345
Sterimol/B4: 7.92873	Sterimol/L: 14.4465

Surface and Volume Properties
Accessible surface: 542.909	Positive charged surface: 290.743	Negative charged surface: 245.352	Volume: 323.875
Hydrophobic surface: 467.338	Hydrophilic surface: 75.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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.