MMsINC Database Search


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

MMsINC code: MMs01679800

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(=O)NC1CC1

InChI:

InChI=1/C18H20N2O3S/c1-2-20(16-8-4-3-5-9-16)24(22,23)17-10-6-7-14(13-17)18(21)19-15-11-12-15/h3-10,13,15H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.298 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.14802	SlogP: 2.794	Reactive groups: 0

Topological Properties
Globularity: 0.0771355	Sterimol/B1: 2.47324	Sterimol/B2: 2.66562	Sterimol/B3: 5.5358
Sterimol/B4: 7.14473	Sterimol/L: 17.5606

Surface and Volume Properties
Accessible surface: 584.592	Positive charged surface: 322.182	Negative charged surface: 262.41	Volume: 324.375
Hydrophobic surface: 425.292	Hydrophilic surface: 159.3

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.