MMsINC Database Search


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MMsINC code: MMs00852535

Type: Neutral
Formula: C₁₉H₁₇FO₃S

SMILES:

s1cccc1C=1CC(C(C(OCC)=O)C(=O)C=1)c1cc(F)ccc1

InChI:

InChI=1/C19H17FO3S/c1-2-23-19(22)18-15(12-5-3-6-14(20)9-12)10-13(11-16(18)21)17-7-4-8-24-17/h3-9,11,15,18H,2,10H2,1H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3502 kcal/mol

Physical Properties
Molecular Weight: 344.406 g/mol	logS: -4.5334	SlogP: 4.2065	Reactive groups: 1

Topological Properties
Globularity: 0.149599	Sterimol/B1: 2.51283	Sterimol/B2: 3.55505	Sterimol/B3: 5.26037
Sterimol/B4: 7.89683	Sterimol/L: 14.519

Surface and Volume Properties
Accessible surface: 553.7	Positive charged surface: 282.786	Negative charged surface: 270.914	Volume: 311.875
Hydrophobic surface: 468.11	Hydrophilic surface: 85.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.