MMsINC Database Search


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MMsINC code: MMs02268540

Type: Ionized
Formula: C₁₃H₁₄NO₅S-

SMILES:

S(CCC(=O)[O-])C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C13H15NO5S/c1-2-19-12(17)9-3-5-10(6-4-9)14-13(18)20-8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,14,18)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2231 kcal/mol

Physical Properties
Molecular Weight: 296.323 g/mol	logS: -3.48196	SlogP: 1.2684	Reactive groups: 0

Topological Properties
Globularity: 0.00722368	Sterimol/B1: 2.3796	Sterimol/B2: 2.38322	Sterimol/B3: 2.81453
Sterimol/B4: 4.98328	Sterimol/L: 20.4192

Surface and Volume Properties
Accessible surface: 547.452	Positive charged surface: 306.326	Negative charged surface: 241.126	Volume: 264.625
Hydrophobic surface: 311.252	Hydrophilic surface: 236.2

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:

MMs02268539
NCID-ZINC01620316