MMsINC Database Search


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

MMsINC code: MMs00062323

Type: Ionized
Formula: C₁₂H₁₉N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C12H18N2O3S/c1-13-7-9-14(10-8-13)18(15,16)12-5-3-11(17-2)4-6-12/h3-6H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3607 kcal/mol

Physical Properties
Molecular Weight: 271.361 g/mol	logS: -1.37116	SlogP: -0.7858	Reactive groups: 0

Topological Properties
Globularity: 0.147362	Sterimol/B1: 2.50564	Sterimol/B2: 3.004	Sterimol/B3: 5.20377
Sterimol/B4: 6.65698	Sterimol/L: 14.4688

Surface and Volume Properties
Accessible surface: 481.525	Positive charged surface: 364.061	Negative charged surface: 117.464	Volume: 256
Hydrophobic surface: 362.586	Hydrophilic surface: 118.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00062322
ASINEX-ZINC00038957