MMsINC Database Search


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MMsINC code: MMs03314665

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C20H22N2O2S/c1-22(2)19-12-6-11-18-17(19)10-7-13-20(18)25(23,24)21-15-14-16-8-4-3-5-9-16/h3-13,21H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.388 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.85752	SlogP: 3.42677	Reactive groups: 0

Topological Properties
Globularity: 0.140615	Sterimol/B1: 2.69035	Sterimol/B2: 4.76279	Sterimol/B3: 5.26142
Sterimol/B4: 8.20329	Sterimol/L: 16.5177

Surface and Volume Properties
Accessible surface: 613.896	Positive charged surface: 381.333	Negative charged surface: 226.67	Volume: 342.625
Hydrophobic surface: 540.384	Hydrophilic surface: 73.512

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.