MMsINC Database Search


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MMsINC code: MMs03210578

Type: Ionized
Formula: C₁₀H₁₇N₂O₃S+

SMILES:

S(=O)(=O)(Nc1cc(ccc1O)CC[NH2+]C)C

InChI:

InChI=1/C10H16N2O3S/c1-11-6-5-8-3-4-10(13)9(7-8)12-16(2,14)15/h3-4,7,11-13H,5-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6162 kcal/mol

Physical Properties
Molecular Weight: 245.323 g/mol	logS: -0.63849	SlogP: -0.50063	Reactive groups: 0

Topological Properties
Globularity: 0.0964784	Sterimol/B1: 2.55924	Sterimol/B2: 3.52442	Sterimol/B3: 3.80917
Sterimol/B4: 6.09176	Sterimol/L: 12.8197

Surface and Volume Properties
Accessible surface: 458.919	Positive charged surface: 313.522	Negative charged surface: 145.397	Volume: 228
Hydrophobic surface: 274.129	Hydrophilic surface: 184.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03210577
PUBCHEM-ZINC05138577