MMsINC Database Search


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MMsINC code: MMs03071757

Type: Ionized
Formula: C₁₇H₁₁FNO₂S-

SMILES:

S(C)c1ccc(cc1)-c1nc2c(cc(F)cc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H12FNO2S/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5614 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -5.91483	SlogP: 3.1263	Reactive groups: 0

Topological Properties
Globularity: 0.0200577	Sterimol/B1: 2.62065	Sterimol/B2: 3.24135	Sterimol/B3: 4.74738
Sterimol/B4: 5.35547	Sterimol/L: 17.0162

Surface and Volume Properties
Accessible surface: 526.899	Positive charged surface: 227.615	Negative charged surface: 289.806	Volume: 278.25
Hydrophobic surface: 384.699	Hydrophilic surface: 142.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03071756
PUBCHEM-ZINC03757211