MMsINC Database Search


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MMsINC code: MMs00850695

Type: Neutral
Formula: C₁₄H₁₀F₂N₂OS

SMILES:

S1CC(=O)N(C1c1ncccc1)c1ccc(F)cc1F

InChI:

InChI=1/C14H10F2N2OS/c15-9-4-5-12(10(16)7-9)18-13(19)8-20-14(18)11-3-1-2-6-17-11/h1-7,14H,8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.621 kcal/mol

Physical Properties
Molecular Weight: 292.309 g/mol	logS: -3.75507	SlogP: 3.2339	Reactive groups: 0

Topological Properties
Globularity: 0.165543	Sterimol/B1: 3.10817	Sterimol/B2: 3.52766	Sterimol/B3: 3.64436
Sterimol/B4: 7.39667	Sterimol/L: 11.6236

Surface and Volume Properties
Accessible surface: 451.677	Positive charged surface: 239.798	Negative charged surface: 211.879	Volume: 244.5
Hydrophobic surface: 380.495	Hydrophilic surface: 71.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.