MMsINC Database Search


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MMsINC code: MMs03016988

Type: Ionized
Formula: C₁₄H₁₂FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8836 kcal/mol

Physical Properties
Molecular Weight: 307.325 g/mol	logS: -3.84489	SlogP: 1.9937	Reactive groups: 0

Topological Properties
Globularity: 0.0749553	Sterimol/B1: 2.6345	Sterimol/B2: 4.0963	Sterimol/B3: 4.51836
Sterimol/B4: 4.88743	Sterimol/L: 15.9742

Surface and Volume Properties
Accessible surface: 520.906	Positive charged surface: 234.205	Negative charged surface: 286.7	Volume: 261.25
Hydrophobic surface: 367.375	Hydrophilic surface: 153.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs03016987
PUBCHEM-ZINC03581212