MMsINC Database Search


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MMsINC code: MMs02141793

Type: Neutral
Formula: C₁₁H₁₁NO₅S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(O)=O)CC(O)=O

InChI:

InChI=1/C11H11NO5S/c13-9(5-18-6-10(14)15)12-8-3-1-2-7(4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8392 kcal/mol

Physical Properties
Molecular Weight: 269.277 g/mol	logS: -2.54409	SlogP: 1.1411	Reactive groups: 0

Topological Properties
Globularity: 0.015134	Sterimol/B1: 2.26336	Sterimol/B2: 2.86944	Sterimol/B3: 3.19946
Sterimol/B4: 6.31052	Sterimol/L: 15.9555

Surface and Volume Properties
Accessible surface: 483.48	Positive charged surface: 281.292	Negative charged surface: 202.187	Volume: 227.875
Hydrophobic surface: 213.56	Hydrophilic surface: 269.92

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02141794
MAYBRIDGE-ZINC00151381