MMsINC Database Search


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MMsINC code: MMs01386504

Type: Neutral
Formula: C₁₄H₁₁FO₂S

SMILES:

S(Cc1ccccc1F)c1ccccc1C(O)=O

InChI:

InChI=1/C14H11FO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.276 kcal/mol

Physical Properties
Molecular Weight: 262.304 g/mol	logS: -4.43856	SlogP: 4.0826	Reactive groups: 0

Topological Properties
Globularity: 0.076334	Sterimol/B1: 2.42071	Sterimol/B2: 4.87945	Sterimol/B3: 4.93592
Sterimol/B4: 5.06303	Sterimol/L: 14.2108

Surface and Volume Properties
Accessible surface: 470.017	Positive charged surface: 242.043	Negative charged surface: 227.974	Volume: 235.125
Hydrophobic surface: 357.462	Hydrophilic surface: 112.555

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

MMs01386505
ENAMINE-ZINC03346258