MMsINC Database Search


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MMsINC code: MMs01111631

Type: Neutral
Formula: C₁₇H₁₆F₃NO₄S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1C)C(O)(C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C17H16F3NO4S/c1-3-25-15(23)16(24,17(18,19)20)11-6-7-12(10(2)9-11)21-14(22)13-5-4-8-26-13/h4-9,24H,3H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.431 kcal/mol

Physical Properties
Molecular Weight: 387.378 g/mol	logS: -4.9114	SlogP: 4.35322	Reactive groups: 1

Topological Properties
Globularity: 0.0742502	Sterimol/B1: 2.43981	Sterimol/B2: 2.76047	Sterimol/B3: 5.70865
Sterimol/B4: 6.21894	Sterimol/L: 18.695

Surface and Volume Properties
Accessible surface: 598.375	Positive charged surface: 283	Negative charged surface: 315.375	Volume: 318.375
Hydrophobic surface: 407.665	Hydrophilic surface: 190.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.