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MMsINC code: MMs02680822

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6286 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -6.74018	SlogP: 3.7644	Reactive groups: 0

Topological Properties
Globularity: 0.0645737	Sterimol/B1: 3.17041	Sterimol/B2: 3.54319	Sterimol/B3: 4.88664
Sterimol/B4: 7.68108	Sterimol/L: 16.2393

Surface and Volume Properties
Accessible surface: 560.832	Positive charged surface: 261.722	Negative charged surface: 299.111	Volume: 298.75
Hydrophobic surface: 395.303	Hydrophilic surface: 165.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02680823
PUBCHEM-ZINC00421297