MMsINC Database Search


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MMsINC code: MMs03071756

Type: Neutral
Formula: C₁₇H₁₂FNO₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5291 kcal/mol

Physical Properties
Molecular Weight: 313.352 g/mol	logS: -5.65438	SlogP: 4.461	Reactive groups: 0

Topological Properties
Globularity: 0.00318315	Sterimol/B1: 2.37169	Sterimol/B2: 2.37845	Sterimol/B3: 5.13687
Sterimol/B4: 5.53781	Sterimol/L: 16.9475

Surface and Volume Properties
Accessible surface: 521.589	Positive charged surface: 246.641	Negative charged surface: 263.276	Volume: 278.875
Hydrophobic surface: 370.218	Hydrophilic surface: 151.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03071757
PUBCHEM-ZINC03757211