MMsINC Database Search


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MMsINC code: MMs02158808

Type: Ionized
Formula: C₁₃H₁₂NO₄S-

SMILES:

s1cc(c2c1cccc2)CNC(=O)COCC(=O)[O-]

InChI:

InChI=1/C13H13NO4S/c15-12(6-18-7-13(16)17)14-5-9-8-19-11-4-2-1-3-10(9)11/h1-4,8H,5-7H2,(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)=55.1059 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -3.43037	SlogP: 0.5504	Reactive groups: 0

Topological Properties
Globularity: 0.0578507	Sterimol/B1: 2.44994	Sterimol/B2: 3.05552	Sterimol/B3: 3.93066
Sterimol/B4: 7.09897	Sterimol/L: 15.9568

Surface and Volume Properties
Accessible surface: 511.845	Positive charged surface: 256.556	Negative charged surface: 250.833	Volume: 246
Hydrophobic surface: 345.561	Hydrophilic surface: 166.284

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:

MMs02158807
MAYBRIDGE-ZINC02151851