MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01622350

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)C)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H22N2O3S/c1-3-4-14-20(2)24(22,23)17-12-10-16(11-13-17)19-18(21)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0101 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.31263	SlogP: 3.3595	Reactive groups: 0

Topological Properties
Globularity: 0.0512089	Sterimol/B1: 2.40494	Sterimol/B2: 3.19848	Sterimol/B3: 4.58479
Sterimol/B4: 8.80653	Sterimol/L: 16.9136

Surface and Volume Properties
Accessible surface: 602.229	Positive charged surface: 367.947	Negative charged surface: 234.283	Volume: 333.25
Hydrophobic surface: 485.947	Hydrophilic surface: 116.282

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.