MMsINC Database Search


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MMsINC code: MMs03498813

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1C)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C23H24N2O3S/c1-15-7-5-9-20(13-15)25-29(27,28)22-14-19(12-11-17(22)3)23(26)24-21-10-6-8-16(2)18(21)4/h5-14,25H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.448 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.28549	SlogP: 4.97338	Reactive groups: 0

Topological Properties
Globularity: 0.15292	Sterimol/B1: 2.29624	Sterimol/B2: 2.54498	Sterimol/B3: 6.73971
Sterimol/B4: 8.66942	Sterimol/L: 16.3763

Surface and Volume Properties
Accessible surface: 673.308	Positive charged surface: 375.356	Negative charged surface: 297.952	Volume: 389.25
Hydrophobic surface: 571.185	Hydrophilic surface: 102.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.