MMsINC Database Search


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MMsINC code: MMs01549482

Type: Neutral
Formula: C₁₇H₁₄FNO₄S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(OCc1cc(F)c(OC)cc1)=O

InChI:

InChI=1/C17H14FNO4S/c1-22-14-4-2-10(6-12(14)18)8-23-17(21)11-3-5-15-13(7-11)19-16(20)9-24-15/h2-7H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1344 kcal/mol

Physical Properties
Molecular Weight: 347.366 g/mol	logS: -5.2522	SlogP: 3.5019	Reactive groups: 0

Topological Properties
Globularity: 0.0413809	Sterimol/B1: 2.83509	Sterimol/B2: 3.09594	Sterimol/B3: 4.90294
Sterimol/B4: 5.70828	Sterimol/L: 19.0167

Surface and Volume Properties
Accessible surface: 584.734	Positive charged surface: 343.421	Negative charged surface: 241.313	Volume: 298.875
Hydrophobic surface: 421.263	Hydrophilic surface: 163.471

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.