MMsINC Database Search


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MMsINC code: MMs03782129

Type: Neutral
Formula: C₁₁H₁₃F₃N₂O₄S

SMILES:

S1C(CO)C(O)CC1N1C=C(CC(F)(F)F)C(=O)NC1=O

InChI:

InChI=1/C11H13F3N2O4S/c12-11(13,14)2-5-3-16(10(20)15-9(5)19)8-1-6(18)7(4-17)21-8/h3,6-8,17-18H,1-2,4H2,(H,15,19,20)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8928 kcal/mol

Physical Properties
Molecular Weight: 326.295 g/mol	logS: -2.0997	SlogP: 0.9792	Reactive groups: 0

Topological Properties
Globularity: 0.122181	Sterimol/B1: 2.89456	Sterimol/B2: 3.671	Sterimol/B3: 3.86381
Sterimol/B4: 4.71635	Sterimol/L: 14.3226

Surface and Volume Properties
Accessible surface: 478.809	Positive charged surface: 267.597	Negative charged surface: 211.212	Volume: 247.5
Hydrophobic surface: 177.239	Hydrophilic surface: 301.57

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.