MMsINC Database Search


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MMsINC code: MMs01445943

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C23H24N2O4S/c1-25(20-6-4-3-5-7-20)30(27,28)22-14-10-19(11-15-22)23(26)24-17-16-18-8-12-21(29-2)13-9-18/h3-15H,16-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7078 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.14818	SlogP: 3.49277	Reactive groups: 0

Topological Properties
Globularity: 0.0399485	Sterimol/B1: 2.10989	Sterimol/B2: 3.43337	Sterimol/B3: 5.95637
Sterimol/B4: 6.50007	Sterimol/L: 23.2744

Surface and Volume Properties
Accessible surface: 716.513	Positive charged surface: 439.603	Negative charged surface: 276.91	Volume: 402.125
Hydrophobic surface: 607.844	Hydrophilic surface: 108.669

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.