MMsINC Database Search


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

NCID-ZINC00382874

MMsINC code: MMs02214515

Type: Tautomer
Formula: C₈H₇ClN₂S

SMILES:

Clc1cc2nc(SC)[nH]c2cc1

InChI:

InChI=1/C8H7ClN2S/c1-12-8-10-6-3-2-5(9)4-7(6)11-8/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3043 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 198.677 g/mol	logS: -4.16201	SlogP: 2.9382	Reactive groups: 0

Topological Properties
Globularity: 0.0111719	Sterimol/B1: 2.37497	Sterimol/B2: 2.37514	Sterimol/B3: 3.8641
Sterimol/B4: 4.39953	Sterimol/L: 12.4318

Surface and Volume Properties
Accessible surface: 377.854	Positive charged surface: 169.216	Negative charged surface: 208.638	Volume: 172.5
Hydrophobic surface: 282.158	Hydrophilic surface: 95.696

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs02214514
NCID-ZINC00382874