MMsINC Database Search


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MMsINC code: MMs01363499

Type: Neutral
Formula: C₁₇H₁₄ClN₅O₂S₂

SMILES:

Clc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1

InChI:

InChI=1/C17H14ClN5O2S2/c18-12-2-4-13(5-3-12)21-17(26)22-14-6-8-15(9-7-14)27(24,25)23-16-19-10-1-11-20-16/h1-11H,(H,19,20,23)(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6613 kcal/mol

Physical Properties
Molecular Weight: 419.917 g/mol	logS: -6.36942	SlogP: 3.7397	Reactive groups: 0

Topological Properties
Globularity: 0.0687349	Sterimol/B1: 2.5547	Sterimol/B2: 3.37246	Sterimol/B3: 4.5437
Sterimol/B4: 7.93687	Sterimol/L: 18.7587

Surface and Volume Properties
Accessible surface: 624.863	Positive charged surface: 323.508	Negative charged surface: 301.355	Volume: 346.625
Hydrophobic surface: 428.414	Hydrophilic surface: 196.449

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.