MMsINC Database Search


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MMsINC code: MMs01232679

Type: Neutral
Formula: C₈H₅ClF₂N₄S

SMILES:

Clc1ccc(N2N=NN(C(F)F)C2=S)cc1

InChI:

InChI=1/C8H5ClF2N4S/c9-5-1-3-6(4-2-5)14-8(16)15(7(10)11)13-12-14/h1-4,7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.797 kcal/mol

Physical Properties
Molecular Weight: 262.671 g/mol	logS: -3.66311	SlogP: 3.6716	Reactive groups: 0

Topological Properties
Globularity: 0.0402291	Sterimol/B1: 2.53419	Sterimol/B2: 2.997	Sterimol/B3: 3.92056
Sterimol/B4: 4.79612	Sterimol/L: 13.5455

Surface and Volume Properties
Accessible surface: 416.38	Positive charged surface: 107.179	Negative charged surface: 309.201	Volume: 195.5
Hydrophobic surface: 267.032	Hydrophilic surface: 149.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.