MMsINC Database Search


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MMsINC code: MMs00261077

Type: Ionized
Formula: C₁₂H₁₁NO₅S-2

SMILES:

S(CC(NC(=O)c1ccccc1)C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C12H13NO5S/c14-10(15)7-19-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1278 kcal/mol

Physical Properties
Molecular Weight: 281.288 g/mol	logS: -3.03547	SlogP: -1.982	Reactive groups: 0

Topological Properties
Globularity: 0.0965922	Sterimol/B1: 2.60086	Sterimol/B2: 4.51142	Sterimol/B3: 4.54179
Sterimol/B4: 6.62691	Sterimol/L: 13.4247

Surface and Volume Properties
Accessible surface: 495.674	Positive charged surface: 220.531	Negative charged surface: 275.143	Volume: 240.5
Hydrophobic surface: 265.222	Hydrophilic surface: 230.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00261076
ASINEX-ZINC02041830