MMsINC Database Search


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MMsINC code: MMs02146608

Type: Neutral
Formula: C₁₈H₁₃FO₃S

SMILES:

s1c2c(cccc2)c(C)c1C(=O)COC(=O)c1ccccc1F

InChI:

InChI=1/C18H13FO3S/c1-11-12-6-3-5-9-16(12)23-17(11)15(20)10-22-18(21)13-7-2-4-8-14(13)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0376 kcal/mol

Physical Properties
Molecular Weight: 328.363 g/mol	logS: -5.97466	SlogP: 4.38852	Reactive groups: 0

Topological Properties
Globularity: 0.0039374	Sterimol/B1: 1.97425	Sterimol/B2: 2.37868	Sterimol/B3: 2.51201
Sterimol/B4: 6.74394	Sterimol/L: 18.3726

Surface and Volume Properties
Accessible surface: 552.71	Positive charged surface: 274.167	Negative charged surface: 273.248	Volume: 291
Hydrophobic surface: 492.657	Hydrophilic surface: 60.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.