MMsINC Database Search


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

MMsINC code: MMs02331557

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCCCNC(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C13H20N2O3S/c1-11-5-7-13(8-6-11)19(17,18)15-10-4-3-9-14-12(2)16/h5-8,15H,3-4,9-10H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.38691 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.28025	SlogP: 1.18962	Reactive groups: 0

Topological Properties
Globularity: 0.0502507	Sterimol/B1: 2.36803	Sterimol/B2: 2.93166	Sterimol/B3: 4.30126
Sterimol/B4: 7.79129	Sterimol/L: 17.2361

Surface and Volume Properties
Accessible surface: 553.845	Positive charged surface: 340.383	Negative charged surface: 213.462	Volume: 270.25
Hydrophobic surface: 413.986	Hydrophilic surface: 139.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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.