MMsINC Database Search


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MMsINC code: MMs01305112

Type: Neutral
Formula: C₁₀H₁₀F₂N₂S

SMILES:

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

InChI:

InChI=1/C10H10F2N2S/c1-2-5-13-10(15)14-9-4-3-7(11)6-8(9)12/h2-4,6H,1,5H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8774 kcal/mol

Physical Properties
Molecular Weight: 228.266 g/mol	logS: -3.73102	SlogP: 2.4372	Reactive groups: 0

Topological Properties
Globularity: 0.0267508	Sterimol/B1: 2.21632	Sterimol/B2: 3.5882	Sterimol/B3: 3.60893
Sterimol/B4: 4.39614	Sterimol/L: 14.8176

Surface and Volume Properties
Accessible surface: 424.709	Positive charged surface: 213.292	Negative charged surface: 211.417	Volume: 199.125
Hydrophobic surface: 278.217	Hydrophilic surface: 146.492

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.