MMsINC Database Search


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MMsINC code: MMs02589773

Type: Neutral
Formula: C₁₇H₁₈FNO₄S

SMILES:

S(=O)(=O)(N(CCCC)c1ccccc1C(O)=O)c1ccc(F)cc1

InChI:

InChI=1/C17H18FNO4S/c1-2-3-12-19(16-7-5-4-6-15(16)17(20)21)24(22,23)14-10-8-13(18)9-11-14/h4-11H,2-3,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.76 kcal/mol

Physical Properties
Molecular Weight: 351.398 g/mol	logS: -4.43088	SlogP: 3.5193	Reactive groups: 0

Topological Properties
Globularity: 0.310768	Sterimol/B1: 2.49527	Sterimol/B2: 3.80872	Sterimol/B3: 5.8534
Sterimol/B4: 8.95407	Sterimol/L: 12.6665

Surface and Volume Properties
Accessible surface: 545.496	Positive charged surface: 303.084	Negative charged surface: 242.412	Volume: 313
Hydrophobic surface: 405.652	Hydrophilic surface: 139.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02589774
OTAVA-ZINC05234936