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MMsINC code: MMs01319433

Type: Ionized
Formula: C₁₅H₁₄Cl₂N₃O₂S₂-

SMILES:

Clc1cc(Cl)ccc1NC(=S)NCCc1ccc(S(=O)([O-])=[NH])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,(H4,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7147 kcal/mol

Physical Properties
Molecular Weight: 403.334 g/mol	logS: -6.19378	SlogP: 3.49407	Reactive groups: 0

Topological Properties
Globularity: 0.0303846	Sterimol/B1: 3.02013	Sterimol/B2: 3.75177	Sterimol/B3: 4.22933
Sterimol/B4: 5.01114	Sterimol/L: 21.3191

Surface and Volume Properties
Accessible surface: 638.548	Positive charged surface: 241.379	Negative charged surface: 397.168	Volume: 332.625
Hydrophobic surface: 451.785	Hydrophilic surface: 186.763

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01319432
ENAMINE-ZINC03231619