MMsINC Database Search


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MMsINC code: MMs00147381

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCc1ccc(cc1)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H28N2O3S/c1-18-5-8-21(9-6-18)16-26-25(28)23-12-10-22(11-13-23)17-27(31(4,29)30)24-14-7-19(2)20(3)15-24/h5-15H,16-17H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.435 kcal/mol

Physical Properties
Molecular Weight: 436.576 g/mol	logS: -6.40213	SlogP: 5.04086	Reactive groups: 0

Topological Properties
Globularity: 0.0910644	Sterimol/B1: 3.68291	Sterimol/B2: 3.86817	Sterimol/B3: 4.55678
Sterimol/B4: 8.54562	Sterimol/L: 18.053

Surface and Volume Properties
Accessible surface: 736.01	Positive charged surface: 415.072	Negative charged surface: 320.937	Volume: 425.25
Hydrophobic surface: 618.191	Hydrophilic surface: 117.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.