MMsINC Database Search


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MMsINC code: MMs01635198

Type: Neutral
Formula: C₁₂H₇F₂N₃S

SMILES:

s1c2ncnc(Nc3cc(F)c(F)cc3)c2cc1

InChI:

InChI=1/C12H7F2N3S/c13-9-2-1-7(5-10(9)14)17-11-8-3-4-18-12(8)16-6-15-11/h1-6H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1092 kcal/mol

Physical Properties
Molecular Weight: 263.271 g/mol	logS: -5.07421	SlogP: 3.7131	Reactive groups: 0

Topological Properties
Globularity: 0.0282455	Sterimol/B1: 2.11437	Sterimol/B2: 3.26205	Sterimol/B3: 4.17534
Sterimol/B4: 4.56919	Sterimol/L: 13.9255

Surface and Volume Properties
Accessible surface: 433.614	Positive charged surface: 197.578	Negative charged surface: 230.755	Volume: 215.25
Hydrophobic surface: 354.639	Hydrophilic surface: 78.975

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