MMsINC Database Search


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MMsINC code: MMs01062763

Type: Ionized
Formula: C₁₃H₁₂NO₄S-

SMILES:

S1CCOC(C)=C1C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H13NO4S/c1-8-11(19-7-6-18-8)12(15)14-10-4-2-9(3-5-10)13(16)17/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2365 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -3.62268	SlogP: 0.9835	Reactive groups: 0

Topological Properties
Globularity: 0.0252371	Sterimol/B1: 2.18011	Sterimol/B2: 2.22988	Sterimol/B3: 3.61368
Sterimol/B4: 6.5192	Sterimol/L: 15.8333

Surface and Volume Properties
Accessible surface: 482.598	Positive charged surface: 263.581	Negative charged surface: 219.017	Volume: 245.125
Hydrophobic surface: 325.526	Hydrophilic surface: 157.072

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

MMs01062762
CHEMDIV-ZINC06919200