MMsINC Database Search


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

MMsINC code: MMs00942539

Type: Neutral
Formula: C₁₉H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN(Cc1ccccc1)C)CC

InChI:

InChI=1/C19H31N3O3S/c1-3-26(24,25)22-14-10-18(11-15-22)19(23)20-12-7-13-21(2)16-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4128 kcal/mol

Physical Properties
Molecular Weight: 381.541 g/mol	logS: -2.15078	SlogP: 1.9528	Reactive groups: 0

Topological Properties
Globularity: 0.0430722	Sterimol/B1: 2.16669	Sterimol/B2: 2.72178	Sterimol/B3: 4.93021
Sterimol/B4: 6.39203	Sterimol/L: 21.6915

Surface and Volume Properties
Accessible surface: 688.527	Positive charged surface: 485.813	Negative charged surface: 202.714	Volume: 376.625
Hydrophobic surface: 563.425	Hydrophilic surface: 125.102

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

MMs00942540
CHEMDIV-ZINC04688050