MMsINC Database Search


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MMsINC code: MMs00049419

Type: Ionized
Formula: C₁₂H₂₀NO₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C([NH2+]CCOC)C

InChI:

InChI=1/C12H19NO3S/c1-10(13-8-9-16-2)11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9427 kcal/mol

Physical Properties
Molecular Weight: 258.362 g/mol	logS: -1.71153	SlogP: 0.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0968422	Sterimol/B1: 2.08713	Sterimol/B2: 2.11694	Sterimol/B3: 5.56702
Sterimol/B4: 6.01878	Sterimol/L: 15.5429

Surface and Volume Properties
Accessible surface: 512.436	Positive charged surface: 352.334	Negative charged surface: 160.101	Volume: 254.375
Hydrophobic surface: 405.516	Hydrophilic surface: 106.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00049418
APOLLO-ZINC01529142