MMsINC Database Search


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

MMsINC code: MMs02255870

Type: Neutral
Formula: C₅H₃ClN₄S

SMILES:

ClC1=NC(=S)c2[nH]cnc2N1

InChI:

InChI=1/C5H3ClN4S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.6373 kcal/mol

Physical Properties
Molecular Weight: 186.626 g/mol	logS: -3.33437	SlogP: 1.1055	Reactive groups: 0

Topological Properties
Globularity: 2.43699e-07	Sterimol/B1: 2.33151	Sterimol/B2: 2.33449	Sterimol/B3: 2.56783
Sterimol/B4: 6.33371	Sterimol/L: 10.6463

Surface and Volume Properties
Accessible surface: 328.3	Positive charged surface: 140.08	Negative charged surface: 188.22	Volume: 140
Hydrophobic surface: 60.2526	Hydrophilic surface: 268.0474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02255871
NCID-ZINC01603129