MMsINC Database Search


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MMsINC code: MMs02719542

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S₂

SMILES:

S(CCC(=O)Nc1ccc(cc1)C)c1nc2c(n1S(=O)(=O)c1ccccc1)cccc2

InChI:

InChI=1/C23H21N3O3S2/c1-17-11-13-18(14-12-17)24-22(27)15-16-30-23-25-20-9-5-6-10-21(20)26(23)31(28,29)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1152 kcal/mol

Physical Properties
Molecular Weight: 451.571 g/mol	logS: -7.72095	SlogP: 4.70262	Reactive groups: 0

Topological Properties
Globularity: 0.0500183	Sterimol/B1: 3.06252	Sterimol/B2: 5.33044	Sterimol/B3: 6.05058
Sterimol/B4: 6.66357	Sterimol/L: 20.0515

Surface and Volume Properties
Accessible surface: 733.459	Positive charged surface: 396.878	Negative charged surface: 336.581	Volume: 409.625
Hydrophobic surface: 602.106	Hydrophilic surface: 131.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.