MMsINC Database Search


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MMsINC code: MMs01534521

Type: Neutral
Formula: C₁₀H₉FN₂S

SMILES:

S1C=CN(Cc2ccccc2F)C1=N

InChI:

InChI=1/C10H9FN2S/c11-9-4-2-1-3-8(9)7-13-5-6-14-10(13)12/h1-6,12H,7H2/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0919 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -2.56105	SlogP: 3.04687	Reactive groups: 0

Topological Properties
Globularity: 0.156141	Sterimol/B1: 1.307	Sterimol/B2: 3.44681	Sterimol/B3: 3.48379
Sterimol/B4: 6.74436	Sterimol/L: 11.271

Surface and Volume Properties
Accessible surface: 384.993	Positive charged surface: 195.541	Negative charged surface: 189.453	Volume: 188.125
Hydrophobic surface: 280.78	Hydrophilic surface: 104.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.