MMsINC Database Search


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MMsINC code: MMs01277864

Type: Tautomer
Formula: C₁₀H₈FO₃S-

SMILES:

S(CC(=O)[O-])c1ccc(cc1F)C(=O)C

InChI:

InChI=1/C10H9FO3S/c1-6(12)7-2-3-9(8(11)4-7)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8772 kcal/mol

Physical Properties
Molecular Weight: 227.235 g/mol	logS: -3.26982	SlogP: 0.8703	Reactive groups: 0

Topological Properties
Globularity: 0.0390408	Sterimol/B1: 2.43512	Sterimol/B2: 3.62159	Sterimol/B3: 3.63081
Sterimol/B4: 4.30466	Sterimol/L: 14.0657

Surface and Volume Properties
Accessible surface: 412.675	Positive charged surface: 174.465	Negative charged surface: 238.21	Volume: 192.125
Hydrophobic surface: 243.07	Hydrophilic surface: 169.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01277863
ENAMINE-ZINC02654587