MMsINC Database Search


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MMsINC code: MMs01622395

Type: Neutral
Formula: C₂₁H₂₃NOS

SMILES:

s1c2c(nc1\C=C\c1ccc(OCCCCCC)cc1)cccc2

InChI:

InChI=1/C21H23NOS/c1-2-3-4-7-16-23-18-13-10-17(11-14-18)12-15-21-22-19-8-5-6-9-20(19)24-21/h5-6,8-15H,2-4,7,16H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.732 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -6.27411	SlogP: 6.4258	Reactive groups: 0

Topological Properties
Globularity: 0.00511269	Sterimol/B1: 2.37492	Sterimol/B2: 2.37569	Sterimol/B3: 3.51242
Sterimol/B4: 6.37844	Sterimol/L: 23.8004

Surface and Volume Properties
Accessible surface: 672.229	Positive charged surface: 407.917	Negative charged surface: 264.311	Volume: 349.375
Hydrophobic surface: 610.319	Hydrophilic surface: 61.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.