MMsINC Database Search


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MMsINC code: MMs03541195

Type: Ionized
Formula: C₉H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])CC\N=C\c1ccccc1O

InChI:

InChI=1/C9H11NO4S/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,7,11H,5-6H2,(H,12,13,14)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1861 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -1.21588	SlogP: 0.3563	Reactive groups: 0

Topological Properties
Globularity: 0.0228323	Sterimol/B1: 2.95418	Sterimol/B2: 3.04198	Sterimol/B3: 3.04331
Sterimol/B4: 4.86578	Sterimol/L: 14.2069

Surface and Volume Properties
Accessible surface: 414.594	Positive charged surface: 202.076	Negative charged surface: 212.518	Volume: 190.75
Hydrophobic surface: 253.577	Hydrophilic surface: 161.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03541194
PUBCHEM-ZINC06095128