MMsINC Database Search


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MMsINC code: MMs00161343

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C20H21NO3S/c1-2-24-19-12-13-20(18-11-7-6-10-17(18)19)25(22,23)21-15-14-16-8-4-3-5-9-16/h3-13,21H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3084 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.3077	SlogP: 3.75947	Reactive groups: 0

Topological Properties
Globularity: 0.159928	Sterimol/B1: 2.38789	Sterimol/B2: 4.26286	Sterimol/B3: 5.31864
Sterimol/B4: 8.5289	Sterimol/L: 15.7998

Surface and Volume Properties
Accessible surface: 620.925	Positive charged surface: 356.551	Negative charged surface: 256.063	Volume: 338.875
Hydrophobic surface: 522.18	Hydrophilic surface: 98.745

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.