MMsINC Database Search


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MMsINC code: MMs01314617

Type: Ionized
Formula: C₁₇H₁₂NO₅S-

SMILES:

S(CC(=O)c1cc2NC(=O)COc2cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H13NO5S/c19-13(9-24-15-4-2-1-3-11(15)17(21)22)10-5-6-14-12(7-10)18-16(20)8-23-14/h1-7H,8-9H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1741 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -5.13669	SlogP: 1.356	Reactive groups: 0

Topological Properties
Globularity: 0.0644371	Sterimol/B1: 2.70842	Sterimol/B2: 3.38771	Sterimol/B3: 3.85153
Sterimol/B4: 5.93639	Sterimol/L: 16.9929

Surface and Volume Properties
Accessible surface: 557.984	Positive charged surface: 277.392	Negative charged surface: 280.592	Volume: 296.75
Hydrophobic surface: 332.833	Hydrophilic surface: 225.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01314616
ENAMINE-ZINC03223092