MMsINC Database Search


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MMsINC code: MMs03538618

Type: Neutral
Formula: C₉H₉NO₇S

SMILES:

S(Oc1cc(ccc1)C(=O)NCC(O)=O)(O)(=O)=O

InChI:

InChI=1/C9H9NO7S/c11-8(12)5-10-9(13)6-2-1-3-7(4-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.339 kcal/mol

Physical Properties
Molecular Weight: 275.237 g/mol	logS: -1.7097	SlogP: -0.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0341321	Sterimol/B1: 2.55069	Sterimol/B2: 2.57891	Sterimol/B3: 3.29019
Sterimol/B4: 5.79153	Sterimol/L: 15.232

Surface and Volume Properties
Accessible surface: 445.924	Positive charged surface: 217.316	Negative charged surface: 228.607	Volume: 203.875
Hydrophobic surface: 165.921	Hydrophilic surface: 280.003

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03538619
PUBCHEM-ZINC06092505