MMsINC Database Search


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MMsINC code: MMs00059208

Type: Neutral
Formula: C₁₂H₁₇F₃N₂O₆S

SMILES:

SCC(NC(=O)CCC(NC(=O)C(F)(F)F)C(OC)=O)C(OC)=O

InChI:

InChI=1/C12H17F3N2O6S/c1-22-9(19)6(17-11(21)12(13,14)15)3-4-8(18)16-7(5-24)10(20)23-2/h6-7,24H,3-5H2,1-2H3,(H,16,18)(H,17,21)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.117 kcal/mol

Physical Properties
Molecular Weight: 374.336 g/mol	logS: -2.90716	SlogP: -0.0058	Reactive groups: 1

Topological Properties
Globularity: 0.0929333	Sterimol/B1: 2.47725	Sterimol/B2: 3.50479	Sterimol/B3: 5.55658
Sterimol/B4: 8.8549	Sterimol/L: 16.7965

Surface and Volume Properties
Accessible surface: 613.154	Positive charged surface: 375.906	Negative charged surface: 237.248	Volume: 295.125
Hydrophobic surface: 326.443	Hydrophilic surface: 286.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.