MMsINC Database Search


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MMsINC code: MMs00910757

Type: Neutral
Formula: C₂₃H₂₆N₂OS

SMILES:

S(CC(=O)N1CCCCC1)c1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C23H26N2OS/c1-18-9-3-4-10-19(18)15-25-16-22(20-11-5-6-12-21(20)25)27-17-23(26)24-13-7-2-8-14-24/h3-6,9-12,16H,2,7-8,13-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7263 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -5.65274	SlogP: 5.36902	Reactive groups: 0

Topological Properties
Globularity: 0.0573731	Sterimol/B1: 2.89096	Sterimol/B2: 3.55484	Sterimol/B3: 3.82275
Sterimol/B4: 9.27487	Sterimol/L: 17.1626

Surface and Volume Properties
Accessible surface: 647.018	Positive charged surface: 400.03	Negative charged surface: 241.373	Volume: 382.25
Hydrophobic surface: 567.416	Hydrophilic surface: 79.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.