MMsINC Database Search


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MMsINC code: MMs03778078

Type: Neutral
Formula: C₁₁H₁₁NO₄S

SMILES:

S(C(=O)c1ccccc1)CC(NC=O)C(O)=O

InChI:

InChI=1/C11H11NO4S/c13-7-12-9(10(14)15)6-17-11(16)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,13)(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.703 kcal/mol

Physical Properties
Molecular Weight: 253.278 g/mol	logS: -2.80232	SlogP: 0.7592	Reactive groups: 0

Topological Properties
Globularity: 0.0303951	Sterimol/B1: 2.69816	Sterimol/B2: 2.90047	Sterimol/B3: 4.00746
Sterimol/B4: 4.40202	Sterimol/L: 14.3303

Surface and Volume Properties
Accessible surface: 460.68	Positive charged surface: 253.752	Negative charged surface: 206.928	Volume: 221
Hydrophobic surface: 248.909	Hydrophilic surface: 211.771

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03778079
PUBCHEM-ZINC06514702