MMsINC Database Search


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MMsINC code: MMs01566344

Type: Neutral
Formula: C₂₁H₂₀N₂OS

SMILES:

s1c2c(nc1/C(=C/c1ccc(OCCC(C)C)cc1)/C#N)cccc2

InChI:

InChI=1/C21H20N2OS/c1-15(2)11-12-24-18-9-7-16(8-10-18)13-17(14-22)21-23-19-5-3-4-6-20(19)25-21/h3-10,13,15H,11-12H2,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1589 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -6.14585	SlogP: 5.78538	Reactive groups: 0

Topological Properties
Globularity: 0.0180041	Sterimol/B1: 2.21442	Sterimol/B2: 2.73184	Sterimol/B3: 4.75542
Sterimol/B4: 6.46904	Sterimol/L: 21.3762

Surface and Volume Properties
Accessible surface: 644.248	Positive charged surface: 366.99	Negative charged surface: 277.258	Volume: 349.75
Hydrophobic surface: 516.284	Hydrophilic surface: 127.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.