MMsINC Database Search


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MMsINC code: MMs01058155

Type: Ionized
Formula: C₁₄H₁₃FNO₂S-

SMILES:

s1c(CNc2ccc(F)cc2C)c(cc1C(=O)[O-])C

InChI:

InChI=1/C14H14FNO2S/c1-8-5-10(15)3-4-11(8)16-7-13-9(2)6-12(19-13)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7447 kcal/mol

Physical Properties
Molecular Weight: 278.327 g/mol	logS: -3.7546	SlogP: 2.74604	Reactive groups: 0

Topological Properties
Globularity: 0.12626	Sterimol/B1: 2.25031	Sterimol/B2: 4.23274	Sterimol/B3: 4.68666
Sterimol/B4: 6.4001	Sterimol/L: 15.6779

Surface and Volume Properties
Accessible surface: 490.689	Positive charged surface: 224.135	Negative charged surface: 266.553	Volume: 252.625
Hydrophobic surface: 391.073	Hydrophilic surface: 99.616

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

MMs01058154
CHEMDIV-ZINC06895945