MMsINC Database Search


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MMsINC code: MMs01569285

Type: Neutral
Formula: C₂₂H₂₆N₂OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NC(CCCCCC)C

InChI:

InChI=1/C22H26N2OS/c1-3-4-5-6-10-16(2)23-22(25)18-15-20(21-13-9-14-26-21)24-19-12-8-7-11-17(18)19/h7-9,11-16H,3-6,10H2,1-2H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3941 kcal/mol

Physical Properties
Molecular Weight: 366.529 g/mol	logS: -7.05435	SlogP: 6.052	Reactive groups: 0

Topological Properties
Globularity: 0.168146	Sterimol/B1: 2.20917	Sterimol/B2: 5.53731	Sterimol/B3: 7.26799
Sterimol/B4: 7.32418	Sterimol/L: 16.4337

Surface and Volume Properties
Accessible surface: 691.769	Positive charged surface: 416.87	Negative charged surface: 269.129	Volume: 375.25
Hydrophobic surface: 604.817	Hydrophilic surface: 86.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.