MMsINC Database Search


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MMsINC code: MMs01580733

Type: Neutral
Formula: C₁₅H₁₄FNO₃S

SMILES:

s1cccc1C(NC(=O)COC(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C15H14FNO3S/c1-10(13-3-2-8-21-13)17-14(18)9-20-15(19)11-4-6-12(16)7-5-11/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.595 kcal/mol

Physical Properties
Molecular Weight: 307.345 g/mol	logS: -4.13594	SlogP: 3.0169	Reactive groups: 0

Topological Properties
Globularity: 0.0376706	Sterimol/B1: 2.26986	Sterimol/B2: 2.4991	Sterimol/B3: 4.91793
Sterimol/B4: 5.43608	Sterimol/L: 17.9699

Surface and Volume Properties
Accessible surface: 550.632	Positive charged surface: 282.627	Negative charged surface: 268.005	Volume: 273.875
Hydrophobic surface: 449.986	Hydrophilic surface: 100.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.