MMsINC Database Search


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MMsINC code: MMs02749390

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₂S

SMILES:

S(CC=1NC(=O)NC(=O)C=1)Cc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8(4-9)6-21-7-10-5-11(19)18-12(20)17-10/h1-5H,6-7H2,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4383 kcal/mol

Physical Properties
Molecular Weight: 316.303 g/mol	logS: -4.52818	SlogP: 3.2398	Reactive groups: 0

Topological Properties
Globularity: 0.0768917	Sterimol/B1: 2.4376	Sterimol/B2: 2.92667	Sterimol/B3: 4.05536
Sterimol/B4: 6.0558	Sterimol/L: 15.2607

Surface and Volume Properties
Accessible surface: 513.177	Positive charged surface: 227.813	Negative charged surface: 285.364	Volume: 251.75
Hydrophobic surface: 219.146	Hydrophilic surface: 294.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.