MMsINC Database Search


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MMsINC code: MMs00077875

Type: Neutral
Formula: C₁₇H₁₂FNO₄S

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1F)c1ccccc1C(O)=O

InChI:

InChI=1/C17H12FNO4S/c18-11-6-2-3-7-12(11)19-15(20)9-14(16(19)21)24-13-8-4-1-5-10(13)17(22)23/h1-8,14H,9H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.618 kcal/mol

Physical Properties
Molecular Weight: 345.35 g/mol	logS: -4.97917	SlogP: 2.9481	Reactive groups: 0

Topological Properties
Globularity: 0.160775	Sterimol/B1: 2.41043	Sterimol/B2: 2.86822	Sterimol/B3: 5.24279
Sterimol/B4: 7.16951	Sterimol/L: 14.5443

Surface and Volume Properties
Accessible surface: 538.85	Positive charged surface: 272.987	Negative charged surface: 265.863	Volume: 288.5
Hydrophobic surface: 376.081	Hydrophilic surface: 162.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00077876
ASINEX-ZINC00118785