MMsINC Database Search


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MMsINC code: MMs02129091

Type: Neutral
Formula: C₁₅H₁₁FO₂S₂

SMILES:

s1c2c(sc(C(OC)=O)c2C)cc1-c1ccc(F)cc1

InChI:

InChI=1/C15H11FO2S2/c1-8-13-12(20-14(8)15(17)18-2)7-11(19-13)9-3-5-10(16)6-4-9/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5032 kcal/mol

Physical Properties
Molecular Weight: 306.381 g/mol	logS: -5.89314	SlogP: 4.86392	Reactive groups: 0

Topological Properties
Globularity: 0.00541582	Sterimol/B1: 2.13422	Sterimol/B2: 2.3871	Sterimol/B3: 2.51123
Sterimol/B4: 6.15144	Sterimol/L: 17.3109

Surface and Volume Properties
Accessible surface: 509.187	Positive charged surface: 257.767	Negative charged surface: 251.421	Volume: 263.625
Hydrophobic surface: 475.868	Hydrophilic surface: 33.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.