MMsINC Database Search


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MMsINC code: MMs00084302

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C18H22N2O3S/c1-4-20(5-2)24(22,23)16-12-10-15(11-13-16)19-18(21)17-9-7-6-8-14(17)3/h6-13H,4-5H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8624 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.39677	SlogP: 3.27782	Reactive groups: 0

Topological Properties
Globularity: 0.0457688	Sterimol/B1: 2.48962	Sterimol/B2: 2.65459	Sterimol/B3: 5.07114
Sterimol/B4: 6.60722	Sterimol/L: 17.8396

Surface and Volume Properties
Accessible surface: 590.222	Positive charged surface: 345.85	Negative charged surface: 244.371	Volume: 331
Hydrophobic surface: 466.164	Hydrophilic surface: 124.058

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.