MMsINC Database Search


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MMsINC code: MMs03018066

Type: Ionized
Formula: C₁₄H₁₁F₂N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCc1cccc(F)c1F

InChI:

InChI=1/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6523 kcal/mol

Physical Properties
Molecular Weight: 325.315 g/mol	logS: -4.13987	SlogP: 2.1328	Reactive groups: 0

Topological Properties
Globularity: 0.108106	Sterimol/B1: 2.56441	Sterimol/B2: 4.07139	Sterimol/B3: 4.43938
Sterimol/B4: 5.58439	Sterimol/L: 15.0637

Surface and Volume Properties
Accessible surface: 516.129	Positive charged surface: 222.33	Negative charged surface: 293.799	Volume: 263.625
Hydrophobic surface: 363.86	Hydrophilic surface: 152.269

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:

MMs03018065
PUBCHEM-ZINC03591122