MMsINC Database Search


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MMsINC code: MMs02130075

Type: Neutral
Formula: C₁₁H₁₄F₂N₂S

SMILES:

S=C(Nc1ccc(F)cc1F)NC(C)(C)C

InChI:

InChI=1/C11H14F2N2S/c1-11(2,3)15-10(16)14-9-5-4-7(12)6-8(9)13/h4-6H,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.765 kcal/mol

Physical Properties
Molecular Weight: 244.309 g/mol	logS: -4.21642	SlogP: 3.0497	Reactive groups: 0

Topological Properties
Globularity: 0.0805616	Sterimol/B1: 1.969	Sterimol/B2: 3.91819	Sterimol/B3: 4.1593
Sterimol/B4: 4.64228	Sterimol/L: 13.67

Surface and Volume Properties
Accessible surface: 437.368	Positive charged surface: 240.989	Negative charged surface: 196.379	Volume: 219
Hydrophobic surface: 318.42	Hydrophilic surface: 118.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.