MMsINC Database Search


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

MMsINC code: MMs00317216

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S1(=O)(=O)CC(NC(=O)c2ccccc2)C(NCc2ccccc2)C1

InChI:

InChI=1/C18H20N2O3S/c21-18(15-9-5-2-6-10-15)20-17-13-24(22,23)12-16(17)19-11-14-7-3-1-4-8-14/h1-10,16-17,19H,11-13H2,(H,20,21)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8686 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.32586	SlogP: 1.6382	Reactive groups: 0

Topological Properties
Globularity: 0.0963297	Sterimol/B1: 2.8439	Sterimol/B2: 3.08748	Sterimol/B3: 4.57592
Sterimol/B4: 10.1863	Sterimol/L: 15.6341

Surface and Volume Properties
Accessible surface: 601.237	Positive charged surface: 316.251	Negative charged surface: 284.986	Volume: 321.25
Hydrophobic surface: 479.021	Hydrophilic surface: 122.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.