MMsINC Database Search


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MMsINC code: MMs01377462

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O₅S₃

SMILES:

Clc1sc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C17H13Cl2N3O5S3/c18-15-9-14(16(19)28-15)30(26,27)22-12-3-1-10(2-4-12)17(23)21-11-5-7-13(8-6-11)29(20,24)25/h1-9,22H,(H,21,23)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1647 kcal/mol

Physical Properties
Molecular Weight: 506.411 g/mol	logS: -6.98817	SlogP: 3.7554	Reactive groups: 0

Topological Properties
Globularity: 0.0537679	Sterimol/B1: 2.28788	Sterimol/B2: 3.77694	Sterimol/B3: 4.94783
Sterimol/B4: 8.16488	Sterimol/L: 19.5021

Surface and Volume Properties
Accessible surface: 683.192	Positive charged surface: 249.109	Negative charged surface: 434.083	Volume: 379.5
Hydrophobic surface: 442.535	Hydrophilic surface: 240.657

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01377463
ENAMINE-ZINC03332220