MMsINC Database Search


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MMsINC code: MMs01839943

Type: Neutral
Formula: C₂₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C24H22N2O4S/c1-17-7-6-8-20(13-17)26(31(28,29)22-9-4-3-5-10-22)16-19-14-18-15-21(30-2)11-12-23(18)25-24(19)27/h3-15H,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1737 kcal/mol

Physical Properties
Molecular Weight: 434.516 g/mol	logS: -6.28084	SlogP: 4.23462	Reactive groups: 0

Topological Properties
Globularity: 0.0725814	Sterimol/B1: 2.35576	Sterimol/B2: 2.50189	Sterimol/B3: 5.29258
Sterimol/B4: 9.92361	Sterimol/L: 17.6846

Surface and Volume Properties
Accessible surface: 680.09	Positive charged surface: 417.167	Negative charged surface: 262.923	Volume: 399.75
Hydrophobic surface: 576.039	Hydrophilic surface: 104.051

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.