MMsINC Database Search


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MMsINC code: MMs01400870

Type: Ionized
Formula: C₁₆H₁₁ClN₃O₂S-

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C16H12ClN3O2S/c17-12-6-8-13(9-7-12)20-15(11-4-2-1-3-5-11)18-19-16(20)23-10-14(21)22/h1-9H,10H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8987 kcal/mol

Physical Properties
Molecular Weight: 344.802 g/mol	logS: -7.00063	SlogP: 2.4297	Reactive groups: 0

Topological Properties
Globularity: 0.0874825	Sterimol/B1: 3.07396	Sterimol/B2: 3.09391	Sterimol/B3: 3.64046
Sterimol/B4: 8.7231	Sterimol/L: 15.3987

Surface and Volume Properties
Accessible surface: 557.81	Positive charged surface: 232.042	Negative charged surface: 325.768	Volume: 296.375
Hydrophobic surface: 398.171	Hydrophilic surface: 159.639

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:

MMs01400869
ENAMINE-ZINC03369510