MMsINC Database Search


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MMsINC code: MMs02068139

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)CCNC(=O)c1ccccc1

InChI:

InChI=1/C18H22N2O3S/c1-2-20(15-16-9-5-3-6-10-16)24(22,23)14-13-19-18(21)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5119 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.51016	SlogP: 2.5347	Reactive groups: 0

Topological Properties
Globularity: 0.0424988	Sterimol/B1: 2.39016	Sterimol/B2: 3.59515	Sterimol/B3: 3.89939
Sterimol/B4: 7.88808	Sterimol/L: 19.2423

Surface and Volume Properties
Accessible surface: 610.878	Positive charged surface: 353.936	Negative charged surface: 256.942	Volume: 331.625
Hydrophobic surface: 495.492	Hydrophilic surface: 115.386

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.