MMsINC Database Search


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MMsINC code: MMs01794897

Type: Ionized
Formula: C₁₀H₁₃N₂O₆S-

SMILES:

S(OCC\N=C\c1c(O)c(ncc1CO)C)(=O)(=O)[O-]

InChI:

InChI=1/C10H14N2O6S/c1-7-10(14)9(8(6-13)4-12-7)5-11-2-3-18-19(15,16)17/h4-5,13-14H,2-3,6H2,1H3,(H,15,16,17)/p-1/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0401 kcal/mol

Physical Properties
Molecular Weight: 289.288 g/mol	logS: -0.29671	SlogP: -0.24998	Reactive groups: 0

Topological Properties
Globularity: 0.122151	Sterimol/B1: 2.05982	Sterimol/B2: 3.8363	Sterimol/B3: 4.25015
Sterimol/B4: 8.61219	Sterimol/L: 13.1731

Surface and Volume Properties
Accessible surface: 493.185	Positive charged surface: 294.027	Negative charged surface: 199.158	Volume: 233.125
Hydrophobic surface: 260.675	Hydrophilic surface: 232.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 3	Basic groups: 0
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:

MMs01794896
IBS-ZINC02144642