MMsINC Database Search


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

MMsINC code: MMs00900868

Type: Neutral
Formula: C₁₉H₃₀N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1C)CCC(=O)NCCN1CCCCC1C

InChI:

InChI=1/C19H30N2O3S/c1-16-7-3-4-9-18(16)15-25(23,24)14-10-19(22)20-11-13-21-12-6-5-8-17(21)2/h3-4,7,9,17H,5-6,8,10-15H2,1-2H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3478 kcal/mol

Physical Properties
Molecular Weight: 366.526 g/mol	logS: -2.97727	SlogP: 2.55692	Reactive groups: 0

Topological Properties
Globularity: 0.0288891	Sterimol/B1: 2.19555	Sterimol/B2: 2.57372	Sterimol/B3: 4.71849
Sterimol/B4: 5.93626	Sterimol/L: 21.6438

Surface and Volume Properties
Accessible surface: 658.939	Positive charged surface: 454.956	Negative charged surface: 203.983	Volume: 360.625
Hydrophobic surface: 548.277	Hydrophilic surface: 110.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00900869
CHEMDIV-ZINC03006122