MMsINC Database Search


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

MMsINC code: MMs01661693

Type: Ionized
Formula: C₁₃H₉F₂N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2cc(F)cc(F)c2)ccc1

InChI:

InChI=1/C13H10F2N2O3S/c14-9-4-8(5-10(15)6-9)13(18)17-11-2-1-3-12(7-11)21(16,19)20/h1-7H,(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)=37.0855 kcal/mol

Physical Properties
Molecular Weight: 311.288 g/mol	logS: -4.19583	SlogP: 2.1887	Reactive groups: 0

Topological Properties
Globularity: 0.0400235	Sterimol/B1: 2.29526	Sterimol/B2: 2.4992	Sterimol/B3: 4.22068
Sterimol/B4: 6.55067	Sterimol/L: 15.3058

Surface and Volume Properties
Accessible surface: 496.729	Positive charged surface: 193.91	Negative charged surface: 302.819	Volume: 245.75
Hydrophobic surface: 353.402	Hydrophilic surface: 143.327

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:

MMs01661692
ENAMINE-ZINC06321666