MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00019668

Type: Neutral
Formula: C₇H₈ClN₃S

SMILES:

Clc1ccccc1NC(=S)NN

InChI:

InChI=1/C7H8ClN3S/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2573 kcal/mol

Physical Properties
Molecular Weight: 201.681 g/mol	logS: -3.28347	SlogP: 1.5001	Reactive groups: 0

Topological Properties
Globularity: 0.0475065	Sterimol/B1: 2.24112	Sterimol/B2: 2.92662	Sterimol/B3: 4.07608
Sterimol/B4: 6.10212	Sterimol/L: 11.6932

Surface and Volume Properties
Accessible surface: 375.226	Positive charged surface: 174.179	Negative charged surface: 201.047	Volume: 171.25
Hydrophobic surface: 210.406	Hydrophilic surface: 164.82

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.