MMsINC Database Search


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MMsINC code: MMs03341689

Type: Ionized
Formula: C₈H₁₂N₂O₃S

SMILES:

S(=O)(=O)([O-])CCC[n+]1ccc(N)cc1

InChI:

InChI=1/C8H12N2O3S/c9-8-2-5-10(6-3-8)4-1-7-14(11,12)13/h2-3,5-6,9H,1,4,7H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6551 kcal/mol

Physical Properties
Molecular Weight: 216.261 g/mol	logS: -0.01108	SlogP: -0.242	Reactive groups: 0

Topological Properties
Globularity: 0.106168	Sterimol/B1: 2.43821	Sterimol/B2: 3.30398	Sterimol/B3: 3.67738
Sterimol/B4: 4.83081	Sterimol/L: 13.6888

Surface and Volume Properties
Accessible surface: 406.575	Positive charged surface: 246.358	Negative charged surface: 160.216	Volume: 187.125
Hydrophobic surface: 194.511	Hydrophilic surface: 212.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 2
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:

MMs03341688
PUBCHEM-ZINC05670291