MMsINC Database Search


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MMsINC code: MMs00932490

Type: Ionized
Formula: C₁₂H₁₉N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H18N2O4S/c1-17-11-4-3-10(9-12(11)18-2)19(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4336 kcal/mol

Physical Properties
Molecular Weight: 287.36 g/mol	logS: -1.29059	SlogP: -0.7285	Reactive groups: 0

Topological Properties
Globularity: 0.153524	Sterimol/B1: 2.17025	Sterimol/B2: 2.47131	Sterimol/B3: 5.89026
Sterimol/B4: 7.2032	Sterimol/L: 13.0873

Surface and Volume Properties
Accessible surface: 496.702	Positive charged surface: 398.086	Negative charged surface: 98.6158	Volume: 262.375
Hydrophobic surface: 361.83	Hydrophilic surface: 134.872

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:

MMs00932489
CHEMDIV-ZINC04205133