MMsINC Database Search


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MMsINC code: MMs01322600

Type: Ionized
Formula: C₁₆H₁₅F₂N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(OC(F)F)ccc1

InChI:

InChI=1/C16H16F2N2O4S/c17-16(18)24-13-3-1-2-12(10-13)15(21)20-9-8-11-4-6-14(7-5-11)25(19,22)23/h1-7,10,16H,8-9H2,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5894 kcal/mol

Physical Properties
Molecular Weight: 369.368 g/mol	logS: -3.74563	SlogP: 2.65197	Reactive groups: 0

Topological Properties
Globularity: 0.0185473	Sterimol/B1: 2.52119	Sterimol/B2: 2.89895	Sterimol/B3: 3.46822
Sterimol/B4: 5.53245	Sterimol/L: 19.9199

Surface and Volume Properties
Accessible surface: 599.796	Positive charged surface: 286.248	Negative charged surface: 313.547	Volume: 310.5
Hydrophobic surface: 362.029	Hydrophilic surface: 237.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01322599
ENAMINE-ZINC03237194