MMsINC Database Search


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MMsINC code: MMs02163435

Type: Neutral
Formula: C₂₃H₂₆N₂S₂

SMILES:

S(Cc1c(C)c(CSc2ccccc2N)c(cc1C)C)c1ccccc1N

InChI:

InChI=1/C23H26N2S2/c1-15-12-16(2)19(14-27-23-11-7-5-9-21(23)25)17(3)18(15)13-26-22-10-6-4-8-20(22)24/h4-12H,13-14,24-25H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.922 kcal/mol

Physical Properties
Molecular Weight: 394.607 g/mol	logS: -7.827	SlogP: 6.89366	Reactive groups: 0

Topological Properties
Globularity: 0.0948961	Sterimol/B1: 2.50333	Sterimol/B2: 3.69752	Sterimol/B3: 5.07139
Sterimol/B4: 7.54234	Sterimol/L: 18.6605

Surface and Volume Properties
Accessible surface: 678.295	Positive charged surface: 403.501	Negative charged surface: 274.794	Volume: 392.75
Hydrophobic surface: 535.864	Hydrophilic surface: 142.431

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