MMsINC Database Search


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MMsINC code: MMs00530018

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(CCCCCC)C=1NC(=O)CC(C=1C#N)c1ccc(OCC)cc1

InChI:

InChI=1/C20H26N2O2S/c1-3-5-6-7-12-25-20-18(14-21)17(13-19(23)22-20)15-8-10-16(11-9-15)24-4-2/h8-11,17H,3-7,12-13H2,1-2H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2055 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.9562	SlogP: 4.73748	Reactive groups: 0

Topological Properties
Globularity: 0.0547708	Sterimol/B1: 4.81768	Sterimol/B2: 4.91058	Sterimol/B3: 5.01399
Sterimol/B4: 7.141	Sterimol/L: 18.9289

Surface and Volume Properties
Accessible surface: 672.676	Positive charged surface: 432.514	Negative charged surface: 240.162	Volume: 359.5
Hydrophobic surface: 475.37	Hydrophilic surface: 197.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.