MMsINC Database Search


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

MMsINC code: MMs00140361

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)N(CC)CC)C

InChI:

InChI=1/C17H20N2O3S/c1-4-18(5-2)17(20)12(3)19-14-10-6-8-13-9-7-11-15(16(13)14)23(19,21)22/h6-12H,4-5H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1651 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.40289	SlogP: 2.6054	Reactive groups: 0

Topological Properties
Globularity: 0.178279	Sterimol/B1: 2.10493	Sterimol/B2: 4.40501	Sterimol/B3: 5.4793
Sterimol/B4: 6.77183	Sterimol/L: 14.2696

Surface and Volume Properties
Accessible surface: 529.409	Positive charged surface: 296.982	Negative charged surface: 223.283	Volume: 305.375
Hydrophobic surface: 394.128	Hydrophilic surface: 135.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.