MMsINC Database Search


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MMsINC code: MMs00675939

Type: Ionized
Formula: C₁₇H₉FNO₃S₂-

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(c2ccccc2F)C1=S

InChI:

InChI=1/C17H10FNO3S2/c18-12-3-1-2-4-13(12)19-15(20)14(24-17(19)23)9-10-5-7-11(8-6-10)16(21)22/h1-9H,(H,21,22)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0376 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -6.58664	SlogP: 2.595	Reactive groups: 0

Topological Properties
Globularity: 0.0492113	Sterimol/B1: 3.35124	Sterimol/B2: 3.51243	Sterimol/B3: 4.77317
Sterimol/B4: 4.87047	Sterimol/L: 17.7459

Surface and Volume Properties
Accessible surface: 560.066	Positive charged surface: 220.893	Negative charged surface: 339.174	Volume: 298.75
Hydrophobic surface: 342.158	Hydrophilic surface: 217.908

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

search links for this molecule:

Parent related molecule:

MMs00675938
CHEMBRIDGE-ZINC01160543