MMsINC Database Search


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MMsINC code: MMs02724318

Type: Neutral
Formula: C₂₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C26H24N2O3S/c1-20-14-16-21(17-15-20)18-28(32(30,31)23-10-3-2-4-11-23)19-26(29)27-25-13-7-9-22-8-5-6-12-24(22)25/h2-17H,18-19H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.675 kcal/mol

Physical Properties
Molecular Weight: 444.555 g/mol	logS: -7.41457	SlogP: 5.24422	Reactive groups: 0

Topological Properties
Globularity: 0.102214	Sterimol/B1: 2.19707	Sterimol/B2: 4.27388	Sterimol/B3: 5.02178
Sterimol/B4: 8.62132	Sterimol/L: 17.4819

Surface and Volume Properties
Accessible surface: 697.325	Positive charged surface: 368.876	Negative charged surface: 318.767	Volume: 423.625
Hydrophobic surface: 610.431	Hydrophilic surface: 86.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.