MMsINC Database Search


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MMsINC code: MMs03338741

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1-n1c(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2S/c1-15-8-12-19(13-9-15)25(23,24)21-14-18-6-4-5-7-20(18)22-16(2)10-11-17(22)3/h4-13,21H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2308 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.25255	SlogP: 4.14746	Reactive groups: 0

Topological Properties
Globularity: 0.244114	Sterimol/B1: 3.18114	Sterimol/B2: 4.20188	Sterimol/B3: 5.91688
Sterimol/B4: 6.34457	Sterimol/L: 15.4308

Surface and Volume Properties
Accessible surface: 577.297	Positive charged surface: 329.91	Negative charged surface: 247.387	Volume: 343.875
Hydrophobic surface: 505.124	Hydrophilic surface: 72.173

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.