MMsINC Database Search


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MMsINC code: MMs01502528

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-3-23(4-2)27(25,26)20-11-7-10-18(15-20)21(24)22-19-13-12-16-8-5-6-9-17(16)14-19/h5-15H,3-4H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0054 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.80073	SlogP: 4.1226	Reactive groups: 0

Topological Properties
Globularity: 0.056007	Sterimol/B1: 2.18543	Sterimol/B2: 2.74784	Sterimol/B3: 5.7311
Sterimol/B4: 7.09468	Sterimol/L: 19.5935

Surface and Volume Properties
Accessible surface: 636.963	Positive charged surface: 350.999	Negative charged surface: 274.583	Volume: 360.375
Hydrophobic surface: 507.417	Hydrophilic surface: 129.546

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.