MMsINC Database Search


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MMsINC code: MMs00262545

Type: Neutral
Formula: C₁₆H₁₁FO₃S

SMILES:

S(Oc1cc2c(cc1)cccc2)(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C16H11FO3S/c17-14-6-9-16(10-7-14)21(18,19)20-15-8-5-12-3-1-2-4-13(12)11-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8845 kcal/mol

Physical Properties
Molecular Weight: 302.325 g/mol	logS: -5.65507	SlogP: 3.7466	Reactive groups: 0

Topological Properties
Globularity: 0.0620346	Sterimol/B1: 2.94457	Sterimol/B2: 3.07951	Sterimol/B3: 3.39111
Sterimol/B4: 6.26419	Sterimol/L: 14.3334

Surface and Volume Properties
Accessible surface: 484.986	Positive charged surface: 210.582	Negative charged surface: 264.673	Volume: 257.625
Hydrophobic surface: 413.687	Hydrophilic surface: 71.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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.