MMsINC Database Search


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MMsINC code: MMs01269348

Type: Ionized
Formula: C₁₅H₁₃F₂N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(F)cc(F)c1

InChI:

InChI=1/C15H14F2N2O3S/c16-12-7-11(8-13(17)9-12)15(20)19-6-5-10-1-3-14(4-2-10)23(18,21)22/h1-4,7-9H,5-6H2,(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)=37.5936 kcal/mol

Physical Properties
Molecular Weight: 339.342 g/mol	logS: -4.20134	SlogP: 1.90887	Reactive groups: 0

Topological Properties
Globularity: 0.0223015	Sterimol/B1: 2.64436	Sterimol/B2: 3.15839	Sterimol/B3: 3.216
Sterimol/B4: 5.22342	Sterimol/L: 18.5131

Surface and Volume Properties
Accessible surface: 557.67	Positive charged surface: 247.49	Negative charged surface: 310.18	Volume: 282
Hydrophobic surface: 409.105	Hydrophilic surface: 148.565

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

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Parent related molecule:

MMs01269347
ENAMINE-ZINC02641419