MMsINC Database Search


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

MMsINC code: MMs01390928

Type: Ionized
Formula: C₁₅H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(N(C)C1CC[NH+](CC1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H22N2O4S/c1-16-7-5-12(6-8-16)17(2)22(18,19)13-3-4-14-15(11-13)21-10-9-20-14/h3-4,11-12H,5-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9369 kcal/mol

Physical Properties
Molecular Weight: 327.425 g/mol	logS: -1.97392	SlogP: -0.2446	Reactive groups: 0

Topological Properties
Globularity: 0.117281	Sterimol/B1: 2.1623	Sterimol/B2: 2.87995	Sterimol/B3: 4.80119
Sterimol/B4: 8.43748	Sterimol/L: 13.9354

Surface and Volume Properties
Accessible surface: 530.599	Positive charged surface: 410.42	Negative charged surface: 120.179	Volume: 303.375
Hydrophobic surface: 407.985	Hydrophilic surface: 122.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01390927
ENAMINE-ZINC03353208