MMsINC Database Search


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MMsINC code: MMs01037316

Type: Neutral
Formula: C₂₁H₁₃FO₄S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)c1ccc(F)cc1)c2)-c1ccc(cc1)C

InChI:

InChI=1/C21H13FO4S/c1-12-2-4-13(5-3-12)17-10-16(11-18-19(17)26-21(24)27-18)25-20(23)14-6-8-15(22)9-7-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.006 kcal/mol

Physical Properties
Molecular Weight: 380.395 g/mol	logS: -8.08261	SlogP: 5.62482	Reactive groups: 0

Topological Properties
Globularity: 0.0546189	Sterimol/B1: 2.30867	Sterimol/B2: 3.29247	Sterimol/B3: 3.7469
Sterimol/B4: 9.14119	Sterimol/L: 18.1888

Surface and Volume Properties
Accessible surface: 628.827	Positive charged surface: 292.737	Negative charged surface: 331.204	Volume: 333.625
Hydrophobic surface: 485.621	Hydrophilic surface: 143.206

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.