MMsINC Database Search


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MMsINC code: MMs00145960

Type: Neutral
Formula: C₂₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H22N2O3S/c28-25(26-24-17-9-13-21-12-7-8-16-23(21)24)19-27(18-20-10-3-1-4-11-20)31(29,30)22-14-5-2-6-15-22/h1-17H,18-19H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.91 kcal/mol

Physical Properties
Molecular Weight: 430.528 g/mol	logS: -6.94065	SlogP: 4.9358	Reactive groups: 0

Topological Properties
Globularity: 0.110742	Sterimol/B1: 2.59053	Sterimol/B2: 3.89652	Sterimol/B3: 5.33145
Sterimol/B4: 8.02142	Sterimol/L: 17.5652

Surface and Volume Properties
Accessible surface: 672.239	Positive charged surface: 345.768	Negative charged surface: 315.436	Volume: 404.375
Hydrophobic surface: 586.549	Hydrophilic surface: 85.69

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.