MMsINC Database Search


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MMsINC code: MMs03774566

Type: Neutral
Formula: C₉H₆ClF₃N₄S

SMILES:

Clc1cc(C(F)(F)F)c(NC2=NC(=S)NN2)cc1

InChI:

InChI=1/C9H6ClF3N4S/c10-4-1-2-6(5(3-4)9(11,12)13)14-7-15-8(18)17-16-7/h1-3H,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5965 kcal/mol

Physical Properties
Molecular Weight: 294.688 g/mol	logS: -4.85648	SlogP: 2.8309	Reactive groups: 0

Topological Properties
Globularity: 0.018789	Sterimol/B1: 2.39592	Sterimol/B2: 2.66252	Sterimol/B3: 2.91796
Sterimol/B4: 6.33509	Sterimol/L: 12.7773

Surface and Volume Properties
Accessible surface: 441.17	Positive charged surface: 139.312	Negative charged surface: 301.858	Volume: 211
Hydrophobic surface: 160.137	Hydrophilic surface: 281.033

Pharmacophoric Properties
Hydrogen bond donors: 3	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.