MMsINC Database Search


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MMsINC code: MMs02959128

Type: Ionized
Formula: C₁₉H₁₁FNO₅S₂-

SMILES:

S1\C(=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)\C(=O)N(CC(=O)[O-])C1=S

InChI:

InChI=1/C19H12FNO5S2/c20-13-5-3-12(4-6-13)18(25)26-14-7-1-11(2-8-14)9-15-17(24)21(10-16(22)23)19(27)28-15/h1-9H,10H2,(H,22,23)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0587 kcal/mol

Physical Properties
Molecular Weight: 416.429 g/mol	logS: -6.90328	SlogP: 1.996	Reactive groups: 0

Topological Properties
Globularity: 0.0309175	Sterimol/B1: 2.67651	Sterimol/B2: 2.89732	Sterimol/B3: 4.81299
Sterimol/B4: 6.17144	Sterimol/L: 21.5622

Surface and Volume Properties
Accessible surface: 652.063	Positive charged surface: 271.43	Negative charged surface: 380.633	Volume: 345.75
Hydrophobic surface: 399.962	Hydrophilic surface: 252.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02959127
PUBCHEM-ZINC02917183