MMsINC Database Search


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MMsINC code: MMs02925941

Type: Ionized
Formula: C₁₅H₁₂FN₂O₄S-

SMILES:

S1C2N(C(=O)C2NC(=O)c2ccc(F)cc2)C(C(=O)[O-])=C(C1)C

InChI:

InChI=1/C15H13FN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-2-4-9(16)5-3-8/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)/p-1/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2617 kcal/mol

Physical Properties
Molecular Weight: 335.335 g/mol	logS: -3.90747	SlogP: -0.1369	Reactive groups: 0

Topological Properties
Globularity: 0.092691	Sterimol/B1: 2.94674	Sterimol/B2: 3.93627	Sterimol/B3: 4.60485
Sterimol/B4: 5.56433	Sterimol/L: 15.3985

Surface and Volume Properties
Accessible surface: 541.171	Positive charged surface: 215.927	Negative charged surface: 290.878	Volume: 281
Hydrophobic surface: 334.037	Hydrophilic surface: 207.134

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

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:

MMs02925940
PUBCHEM-ZINC02786001