MMsINC Database Search


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MMsINC code: MMs00697653

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

S(CCCCC)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C

InChI:

InChI=1/C20H22N2OS/c1-3-4-7-13-24-20-21-18-12-6-5-11-17(18)19(23)22(20)16-10-8-9-15(2)14-16/h5-6,8-12,14H,3-4,7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0668 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -6.9905	SlogP: 5.56632	Reactive groups: 0

Topological Properties
Globularity: 0.0798633	Sterimol/B1: 3.87274	Sterimol/B2: 4.48785	Sterimol/B3: 5.7661
Sterimol/B4: 8.08109	Sterimol/L: 15.1567

Surface and Volume Properties
Accessible surface: 634.027	Positive charged surface: 412.342	Negative charged surface: 221.685	Volume: 340.25
Hydrophobic surface: 554.399	Hydrophilic surface: 79.628

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.