MMsINC Database Search


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MMsINC code: MMs01331060

Type: Neutral
Formula: C₂₄H₂₃NO₂S₂

SMILES:

S(c1ccc(cc1)C(Sc1ccccc1)C(=O)N1CCOCC1)c1ccccc1

InChI:

InChI=1/C24H23NO2S2/c26-24(25-15-17-27-18-16-25)23(29-21-9-5-2-6-10-21)19-11-13-22(14-12-19)28-20-7-3-1-4-8-20/h1-14,23H,15-18H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.808 kcal/mol

Physical Properties
Molecular Weight: 421.585 g/mol	logS: -7.3775	SlogP: 5.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0647314	Sterimol/B1: 3.71038	Sterimol/B2: 4.02114	Sterimol/B3: 5.23312
Sterimol/B4: 6.699	Sterimol/L: 17.9214

Surface and Volume Properties
Accessible surface: 674.859	Positive charged surface: 391.724	Negative charged surface: 283.135	Volume: 401.875
Hydrophobic surface: 584.551	Hydrophilic surface: 90.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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.