MMsINC Database Search


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MMsINC code: MMs01063728

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1cc2c3CCCCc3[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.955 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.10112	SlogP: 4.40981	Reactive groups: 0

Topological Properties
Globularity: 0.188164	Sterimol/B1: 2.19972	Sterimol/B2: 4.41251	Sterimol/B3: 6.60275
Sterimol/B4: 7.09182	Sterimol/L: 14.0028

Surface and Volume Properties
Accessible surface: 561.416	Positive charged surface: 359.004	Negative charged surface: 198.457	Volume: 338.25
Hydrophobic surface: 442.399	Hydrophilic surface: 119.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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.