MMsINC Database Search


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MMsINC code: MMs01349762

Type: Neutral
Formula: C₂₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H20N2O4S/c27-24(20-10-8-19(9-11-20)18-5-2-1-3-6-18)26-21-12-14-23(15-13-21)31(28,29)25-17-22-7-4-16-30-22/h1-16,25H,17H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.612 kcal/mol

Physical Properties
Molecular Weight: 432.5 g/mol	logS: -7.1387	SlogP: 4.9438	Reactive groups: 0

Topological Properties
Globularity: 0.0282961	Sterimol/B1: 3.30117	Sterimol/B2: 3.73099	Sterimol/B3: 4.12341
Sterimol/B4: 6.26987	Sterimol/L: 24.0135

Surface and Volume Properties
Accessible surface: 719	Positive charged surface: 335.861	Negative charged surface: 371.656	Volume: 395
Hydrophobic surface: 584.235	Hydrophilic surface: 134.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.