MMsINC Database Search


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MMsINC code: MMs00056266

Type: Ionized
Formula: C₁₅H₁₃FNO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(F)cc1

InChI:

InChI=1/C15H14FNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6904 kcal/mol

Physical Properties
Molecular Weight: 322.336 g/mol	logS: -3.6035	SlogP: 0.46517	Reactive groups: 0

Topological Properties
Globularity: 0.172893	Sterimol/B1: 3.27787	Sterimol/B2: 4.0763	Sterimol/B3: 5.33062
Sterimol/B4: 5.35267	Sterimol/L: 14.2966

Surface and Volume Properties
Accessible surface: 505.558	Positive charged surface: 225.207	Negative charged surface: 280.351	Volume: 276
Hydrophobic surface: 377.176	Hydrophilic surface: 128.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00056265
APOLLO-ZINC03883167