MMsINC Database Search


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MMsINC code: MMs01722660

Type: Neutral
Formula: C₂₁H₂₀N₂OS

SMILES:

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

InChI:

InChI=1/C21H20N2OS/c1-2-3-6-13-24-18-11-9-16(10-12-18)14-17(15-22)21-23-19-7-4-5-8-20(19)25-21/h4-5,7-12,14H,2-3,6,13H2,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4329 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -6.14585	SlogP: 5.92948	Reactive groups: 0

Topological Properties
Globularity: 0.0104649	Sterimol/B1: 2.4857	Sterimol/B2: 2.62549	Sterimol/B3: 3.56576
Sterimol/B4: 6.8099	Sterimol/L: 22.7196

Surface and Volume Properties
Accessible surface: 657.836	Positive charged surface: 389.589	Negative charged surface: 268.247	Volume: 348.125
Hydrophobic surface: 546.176	Hydrophilic surface: 111.66

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.