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MMsINC code: MMs01319432

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₂S₂

SMILES:

Clc1cc(Cl)ccc1NC(=S)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H15Cl2N3O2S2/c16-11-3-6-14(13(17)9-11)20-15(23)19-8-7-10-1-4-12(5-2-10)24(18,21)22/h1-6,9H,7-8H2,(H2,18,21,22)(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.389 kcal/mol

Physical Properties
Molecular Weight: 404.342 g/mol	logS: -6.16939	SlogP: 3.16987	Reactive groups: 0

Topological Properties
Globularity: 0.0405045	Sterimol/B1: 3.0434	Sterimol/B2: 3.75264	Sterimol/B3: 4.58028
Sterimol/B4: 5.25462	Sterimol/L: 20.5438

Surface and Volume Properties
Accessible surface: 625.524	Positive charged surface: 269.556	Negative charged surface: 355.969	Volume: 327
Hydrophobic surface: 411.294	Hydrophilic surface: 214.23

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01319433
ENAMINE-ZINC03231619