MMsINC Database Search


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MMsINC code: MMs02680823

Type: Ionized
Formula: C₁₆H₁₁ClN₃O₂S-

SMILES:

Clc1cc(-n2c(nnc2SCC(=O)[O-])-c2ccccc2)ccc1

InChI:

InChI=1/C16H12ClN3O2S/c17-12-7-4-8-13(9-12)20-15(11-5-2-1-3-6-11)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)=80.1565 kcal/mol

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

Topological Properties
Globularity: 0.088977	Sterimol/B1: 3.08812	Sterimol/B2: 3.18592	Sterimol/B3: 4.55378
Sterimol/B4: 7.49908	Sterimol/L: 15.3797

Surface and Volume Properties
Accessible surface: 556.817	Positive charged surface: 230.737	Negative charged surface: 326.081	Volume: 297.75
Hydrophobic surface: 396.99	Hydrophilic surface: 159.827

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:

MMs02680822
PUBCHEM-ZINC00421297