MMsINC Database Search


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MMsINC code: MMs00082465

Type: Ionized
Formula: C₁₂H₁₄NO₄S-

SMILES:

S1CC(NC1c1cc(OC)ccc1OC)C(=O)[O-]

InChI:

InChI=1/C12H15NO4S/c1-16-7-3-4-10(17-2)8(5-7)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/p-1/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0434 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -2.50388	SlogP: 0.2528	Reactive groups: 0

Topological Properties
Globularity: 0.0920438	Sterimol/B1: 2.55659	Sterimol/B2: 3.45804	Sterimol/B3: 3.96933
Sterimol/B4: 8.8358	Sterimol/L: 12.358

Surface and Volume Properties
Accessible surface: 470.528	Positive charged surface: 315.903	Negative charged surface: 154.626	Volume: 239.375
Hydrophobic surface: 317.782	Hydrophilic surface: 152.746

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

search links for this molecule:

Parent related molecule:

MMs00082464
ASINEX-ZINC00146770