MMsINC Database Search


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MMsINC code: MMs00260478

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9704 kcal/mol

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

Topological Properties
Globularity: 0.130778	Sterimol/B1: 2.27564	Sterimol/B2: 3.03244	Sterimol/B3: 3.2084
Sterimol/B4: 6.24012	Sterimol/L: 11.0035

Surface and Volume Properties
Accessible surface: 378.166	Positive charged surface: 122.037	Negative charged surface: 223.843	Volume: 177.125
Hydrophobic surface: 135.543	Hydrophilic surface: 242.623

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:

MMs00260477
ASINEX-ZINC02003378