MMsINC Database Search


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MMsINC code: MMs02567977

Type: Ionized
Formula: C₁₃H₉ClN₃O₂S-

SMILES:

Clc1cc2c(-n3c(nnc3SCC(=O)[O-])C=C2C)cc1

InChI:

InChI=1/C13H10ClN3O2S/c1-7-4-11-15-16-13(20-6-12(18)19)17(11)10-3-2-8(14)5-9(7)10/h2-5H,6H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3897 kcal/mol

Physical Properties
Molecular Weight: 306.753 g/mol	logS: -5.07897	SlogP: 1.6366	Reactive groups: 0

Topological Properties
Globularity: 0.0187749	Sterimol/B1: 2.94652	Sterimol/B2: 2.95952	Sterimol/B3: 3.23783
Sterimol/B4: 7.43707	Sterimol/L: 13.6599

Surface and Volume Properties
Accessible surface: 484.967	Positive charged surface: 187.092	Negative charged surface: 297.875	Volume: 256.5
Hydrophobic surface: 317.402	Hydrophilic surface: 167.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02567976
OTAVA-ZINC01924519