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MMsINC code: MMs01604833

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

S(CC(=O)NCCC#N)c1ncc(n1-c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C21H20N4O2S/c1-27-19-11-6-5-10-17(19)25-18(16-8-3-2-4-9-16)14-24-21(25)28-15-20(26)23-13-7-12-22/h2-6,8-11,14H,7,13,15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.248 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -6.20753	SlogP: 3.66988	Reactive groups: 0

Topological Properties
Globularity: 0.0757601	Sterimol/B1: 2.47846	Sterimol/B2: 3.35605	Sterimol/B3: 7.45147
Sterimol/B4: 8.00358	Sterimol/L: 20.6315

Surface and Volume Properties
Accessible surface: 679.469	Positive charged surface: 448.153	Negative charged surface: 231.316	Volume: 376.125
Hydrophobic surface: 505.859	Hydrophilic surface: 173.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.