MMsINC Database Search


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MMsINC code: MMs02264691

Type: Neutral
Formula: C₁₇H₁₁F₆NO₂S

SMILES:

S1c2cc(ccc2N(c2c1cccc2)C(=O)C)C(O)(C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C17H11F6NO2S/c1-9(25)24-11-4-2-3-5-13(11)27-14-8-10(6-7-12(14)24)15(26,16(18,19)20)17(21,22)23/h2-8,26H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.588 kcal/mol

Physical Properties
Molecular Weight: 407.334 g/mol	logS: -5.85325	SlogP: 6.2993	Reactive groups: 0

Topological Properties
Globularity: 0.060968	Sterimol/B1: 2.43474	Sterimol/B2: 3.18407	Sterimol/B3: 4.38993
Sterimol/B4: 7.33704	Sterimol/L: 14.7096

Surface and Volume Properties
Accessible surface: 526.74	Positive charged surface: 188.174	Negative charged surface: 338.566	Volume: 296.375
Hydrophobic surface: 264.325	Hydrophilic surface: 262.415

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.