MMsINC Database Search


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MMsINC code: MMs00181082

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(OC)ccc1)c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C23H24N2O4S/c1-17-12-13-22(18(2)14-17)25(30(27,28)21-10-5-4-6-11-21)16-23(26)24-19-8-7-9-20(15-19)29-3/h4-15H,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.037 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.8035	SlogP: 4.14604	Reactive groups: 0

Topological Properties
Globularity: 0.072733	Sterimol/B1: 1.9993	Sterimol/B2: 3.6677	Sterimol/B3: 4.41631
Sterimol/B4: 10.9491	Sterimol/L: 18.6327

Surface and Volume Properties
Accessible surface: 682.997	Positive charged surface: 413.205	Negative charged surface: 269.792	Volume: 397
Hydrophobic surface: 592.12	Hydrophilic surface: 90.877

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: 1

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Ions/Tautomers related molecules: no related molecules available.