MMsINC Database Search


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MMsINC code: MMs00260476

Type: Ionized
Formula: C₇H₆ClN₂O₃S-

SMILES:

ClC=1CSC2N(C(=O)C2N)C=1C(=O)[O-]

InChI:

InChI=1/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/p-1/t3-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9074 kcal/mol

Physical Properties
Molecular Weight: 233.655 g/mol	logS: -2.17726	SlogP: -1.462	Reactive groups: 0

Topological Properties
Globularity: 0.0999986	Sterimol/B1: 2.34126	Sterimol/B2: 2.96775	Sterimol/B3: 3.1781
Sterimol/B4: 6.24558	Sterimol/L: 11.0155

Surface and Volume Properties
Accessible surface: 382.008	Positive charged surface: 128.941	Negative charged surface: 218.968	Volume: 175.25
Hydrophobic surface: 137.793	Hydrophilic surface: 244.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00260475
ASINEX-ZINC02003376