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MMsINC code: MMs02552131

Type: Ionized
Formula: C₁₃H₁₀F₃N₂O₂S-

SMILES:

s1c(C(=O)[O-])c(nc1NC(C)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C13H11F3N2O2S/c1-7(8-5-3-2-4-6-8)17-12-18-10(13(14,15)16)9(21-12)11(19)20/h2-7H,1H3,(H,17,18)(H,19,20)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7663 kcal/mol

Physical Properties
Molecular Weight: 315.295 g/mol	logS: -4.34006	SlogP: 3.1055	Reactive groups: 0

Topological Properties
Globularity: 0.114075	Sterimol/B1: 2.27099	Sterimol/B2: 2.43793	Sterimol/B3: 5.49133
Sterimol/B4: 6.26006	Sterimol/L: 14.9107

Surface and Volume Properties
Accessible surface: 499.588	Positive charged surface: 204.814	Negative charged surface: 294.774	Volume: 252.75
Hydrophobic surface: 271.9	Hydrophilic surface: 227.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02552130
OAKWOOD-ZINC04294494