MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03016980

Type: Ionized
Formula: C₁₄H₁₀F₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCc1c(F)cc(F)cc1F

InChI:

InChI=1/C14H11F3N2O3S/c15-9-5-12(16)11(13(17)6-9)7-19-14(20)8-1-3-10(4-2-8)23(18,21)22/h1-6H,7H2,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2751 kcal/mol

Physical Properties
Molecular Weight: 343.305 g/mol	logS: -4.43485	SlogP: 2.2719	Reactive groups: 0

Topological Properties
Globularity: 0.0749537	Sterimol/B1: 2.93411	Sterimol/B2: 3.73358	Sterimol/B3: 3.95323
Sterimol/B4: 5.69351	Sterimol/L: 16.066

Surface and Volume Properties
Accessible surface: 527.171	Positive charged surface: 211.497	Negative charged surface: 315.674	Volume: 265.375
Hydrophobic surface: 372.23	Hydrophilic surface: 154.941

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:

MMs03016979
PUBCHEM-ZINC03581206