MMsINC Database Search


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MMsINC code: MMs01841154

Type: Neutral
Formula: C₂₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C24H22N2O4S/c1-17-8-9-18-15-19(24(27)25-23(18)14-17)16-26(20-10-12-21(30-2)13-11-20)31(28,29)22-6-4-3-5-7-22/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)=91.9382 kcal/mol

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

Topological Properties
Globularity: 0.179445	Sterimol/B1: 2.31268	Sterimol/B2: 3.53682	Sterimol/B3: 5.8725
Sterimol/B4: 7.87048	Sterimol/L: 16.6795

Surface and Volume Properties
Accessible surface: 642.643	Positive charged surface: 388.649	Negative charged surface: 253.994	Volume: 398.375
Hydrophobic surface: 521.98	Hydrophilic surface: 120.663

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.