MMsINC Database Search


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MMsINC code: MMs02674268

Type: Neutral
Formula: C₉H₁₀F₂N₂S

SMILES:

S=C(Nc1ccc(F)cc1F)NCC

InChI:

InChI=1/C9H10F2N2S/c1-2-12-9(14)13-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5126 kcal/mol

Physical Properties
Molecular Weight: 216.255 g/mol	logS: -3.562	SlogP: 2.2711	Reactive groups: 0

Topological Properties
Globularity: 0.0329857	Sterimol/B1: 2.60616	Sterimol/B2: 3.11299	Sterimol/B3: 3.95291
Sterimol/B4: 3.97582	Sterimol/L: 13.755

Surface and Volume Properties
Accessible surface: 403.554	Positive charged surface: 220.656	Negative charged surface: 182.898	Volume: 186.25
Hydrophobic surface: 291.671	Hydrophilic surface: 111.883

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.