MMsINC Database Search


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MMsINC code: MMs00740992

Type: Neutral
Formula: C₂₅H₂₄N₂O₄S

SMILES:

S(CC(=O)c1cc(OC)c(OC)cc1)c1nc2cc(OC)ccc2n1Cc1ccccc1

InChI:

InChI=1/C25H24N2O4S/c1-29-19-10-11-21-20(14-19)26-25(27(21)15-17-7-5-4-6-8-17)32-16-22(28)18-9-12-23(30-2)24(13-18)31-3/h4-14H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.82 kcal/mol

Physical Properties
Molecular Weight: 448.543 g/mol	logS: -7.34002	SlogP: 5.3518	Reactive groups: 0

Topological Properties
Globularity: 0.0401586	Sterimol/B1: 2.50491	Sterimol/B2: 3.8496	Sterimol/B3: 3.96676
Sterimol/B4: 10.9877	Sterimol/L: 18.1945

Surface and Volume Properties
Accessible surface: 758.765	Positive charged surface: 518.48	Negative charged surface: 240.285	Volume: 426.875
Hydrophobic surface: 645.555	Hydrophilic surface: 113.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.