MMsINC Database Search


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MMsINC code: MMs02625163

Type: Ionized
Formula: C₁₁H₁₉N₂O₃S+

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)C([NH2+]C)C)C

InChI:

InChI=1/C11H18N2O3S/c1-8(12-2)11(14)9-4-6-10(7-5-9)13-17(3,15)16/h4-8,11-14H,1-3H3/p+1/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0771 kcal/mol

Physical Properties
Molecular Weight: 259.35 g/mol	logS: -1.06364	SlogP: -0.2313	Reactive groups: 0

Topological Properties
Globularity: 0.0992541	Sterimol/B1: 2.54062	Sterimol/B2: 3.29741	Sterimol/B3: 4.01477
Sterimol/B4: 5.4497	Sterimol/L: 14.5794

Surface and Volume Properties
Accessible surface: 482.242	Positive charged surface: 320.04	Negative charged surface: 162.202	Volume: 247.75
Hydrophobic surface: 297.192	Hydrophilic surface: 185.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02625162
PUBCHEM-ZINC00000465