MMsINC Database Search


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MMsINC code: MMs00623815

Type: Ionized
Formula: C₁₅H₁₀FN₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)c1cc(F)ccc1

InChI:

InChI=1/C15H11FN2O3S/c16-11-5-1-3-9(7-11)13(19)18-15(22)17-12-6-2-4-10(8-12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7184 kcal/mol

Physical Properties
Molecular Weight: 317.32 g/mol	logS: -5.34319	SlogP: 1.316	Reactive groups: 0

Topological Properties
Globularity: 0.0906242	Sterimol/B1: 2.51811	Sterimol/B2: 4.36747	Sterimol/B3: 5.05664
Sterimol/B4: 6.60966	Sterimol/L: 16.298

Surface and Volume Properties
Accessible surface: 538.478	Positive charged surface: 223.136	Negative charged surface: 315.342	Volume: 274.125
Hydrophobic surface: 330.775	Hydrophilic surface: 207.703

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

MMs00623814
CHEMBRIDGE-ZINC00463430