MMsINC Database Search


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MMsINC code: MMs02909095

Type: Ionized
Formula: C₁₄H₉FNO₃S-

SMILES:

S(CC(=O)c1ccc(F)cc1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C14H10FNO3S/c15-10-5-3-9(4-6-10)12(17)8-20-13-11(14(18)19)2-1-7-16-13/h1-7H,8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.83 kcal/mol

Physical Properties
Molecular Weight: 290.294 g/mol	logS: -4.08348	SlogP: 1.5592	Reactive groups: 0

Topological Properties
Globularity: 0.00930862	Sterimol/B1: 2.70059	Sterimol/B2: 2.7421	Sterimol/B3: 3.0286
Sterimol/B4: 6.19748	Sterimol/L: 15.3462

Surface and Volume Properties
Accessible surface: 495.556	Positive charged surface: 230.167	Negative charged surface: 265.389	Volume: 248.375
Hydrophobic surface: 337.987	Hydrophilic surface: 157.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02909094
PUBCHEM-ZINC02674875