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MMsINC code: MMs01528823

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O₂S

SMILES:

Clc1cc(Cl)ccc1-c1nnc(SCC(O)=O)n1-c1ccccc1C

InChI:

InChI=1/C17H13Cl2N3O2S/c1-10-4-2-3-5-14(10)22-16(12-7-6-11(18)8-13(12)19)20-21-17(22)25-9-15(23)24/h2-8H,9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8171 kcal/mol

Physical Properties
Molecular Weight: 394.282 g/mol	logS: -7.63494	SlogP: 4.72622	Reactive groups: 0

Topological Properties
Globularity: 0.153408	Sterimol/B1: 2.23229	Sterimol/B2: 5.46984	Sterimol/B3: 6.07113
Sterimol/B4: 6.17308	Sterimol/L: 17.4614

Surface and Volume Properties
Accessible surface: 594.262	Positive charged surface: 261.169	Negative charged surface: 333.093	Volume: 331
Hydrophobic surface: 438.874	Hydrophilic surface: 155.388

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

MMs01528824
ENAMINE-ZINC03887655