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MMsINC code: MMs00831100

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1ccccc1-c1nnc(SCC(O)=O)n1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7504 kcal/mol

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

Topological Properties
Globularity: 0.0838702	Sterimol/B1: 2.5075	Sterimol/B2: 3.35364	Sterimol/B3: 3.71771
Sterimol/B4: 9.19937	Sterimol/L: 16.2451

Surface and Volume Properties
Accessible surface: 551.723	Positive charged surface: 269.765	Negative charged surface: 281.958	Volume: 298.75
Hydrophobic surface: 393.066	Hydrophilic surface: 158.657

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

MMs00831101
CHEMDIV-ZINC00079688