MMsINC Database Search


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MMsINC code: MMs01027128

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCCCC)cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1295 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -6.33721	SlogP: 5.15742	Reactive groups: 0

Topological Properties
Globularity: 0.0937852	Sterimol/B1: 3.29125	Sterimol/B2: 5.13698	Sterimol/B3: 5.64989
Sterimol/B4: 7.62703	Sterimol/L: 15.6229

Surface and Volume Properties
Accessible surface: 627.574	Positive charged surface: 387.608	Negative charged surface: 237.247	Volume: 338.125
Hydrophobic surface: 552.359	Hydrophilic surface: 75.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.