MMsINC Database Search


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MMsINC code: MMs01318228

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(C(=O)N(Cc2ccccc2)C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.018 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.37906	SlogP: 4.34302	Reactive groups: 0

Topological Properties
Globularity: 0.152954	Sterimol/B1: 2.84165	Sterimol/B2: 3.06446	Sterimol/B3: 6.40502
Sterimol/B4: 7.8633	Sterimol/L: 17.6264

Surface and Volume Properties
Accessible surface: 671.718	Positive charged surface: 422.197	Negative charged surface: 249.521	Volume: 398
Hydrophobic surface: 562.986	Hydrophilic surface: 108.732

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.