MMsINC Database Search


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MMsINC code: MMs03372316

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CCC(=O)Nc2cc(F)ccc2)C1=S

InChI:

InChI=1/C17H13FN2O2S3/c18-11-3-1-4-12(9-11)19-15(21)6-7-20-16(22)14(25-17(20)23)10-13-5-2-8-24-13/h1-5,8-10H,6-7H2,(H,19,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5871 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -6.21795	SlogP: 4.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0460301	Sterimol/B1: 2.35945	Sterimol/B2: 3.86488	Sterimol/B3: 4.59534
Sterimol/B4: 8.3887	Sterimol/L: 17.4061

Surface and Volume Properties
Accessible surface: 610.419	Positive charged surface: 263.76	Negative charged surface: 346.659	Volume: 327.625
Hydrophobic surface: 438.699	Hydrophilic surface: 171.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.