MMsINC Database Search


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MMsINC code: MMs00717732

Type: Ionized
Formula: C₁₉H₁₃FNO₅S-

SMILES:

S1\C(=C\c2ccc(OCC(=O)[O-])cc2)\C(=O)N(Cc2ccc(F)cc2)C1=O

InChI:

InChI=1/C19H14FNO5S/c20-14-5-1-13(2-6-14)10-21-18(24)16(27-19(21)25)9-12-3-7-15(8-4-12)26-11-17(22)23/h1-9H,10-11H2,(H,22,23)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7091 kcal/mol

Physical Properties
Molecular Weight: 386.379 g/mol	logS: -5.35422	SlogP: 2.4573	Reactive groups: 0

Topological Properties
Globularity: 0.0536079	Sterimol/B1: 3.0201	Sterimol/B2: 3.72248	Sterimol/B3: 4.76978
Sterimol/B4: 5.12947	Sterimol/L: 19.3199

Surface and Volume Properties
Accessible surface: 618.727	Positive charged surface: 289.646	Negative charged surface: 329.081	Volume: 333.25
Hydrophobic surface: 402.194	Hydrophilic surface: 216.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00717731
CHEMBRIDGE-ZINC02814221