MMsINC Database Search


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MMsINC code: MMs01086026

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S₃

SMILES:

s1c(ccc1\C=N\c1ccc(S(=O)(=O)Nc2sccn2)cc1)C

InChI:

InChI=1/C15H13N3O2S3/c1-11-2-5-13(22-11)10-17-12-3-6-14(7-4-12)23(19,20)18-15-16-8-9-21-15/h2-10H,1H3,(H,16,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4076 kcal/mol

Physical Properties
Molecular Weight: 363.486 g/mol	logS: -4.56289	SlogP: 4.06442	Reactive groups: 0

Topological Properties
Globularity: 0.0625921	Sterimol/B1: 2.41786	Sterimol/B2: 4.72219	Sterimol/B3: 5.1574
Sterimol/B4: 5.61592	Sterimol/L: 17.2473

Surface and Volume Properties
Accessible surface: 584.999	Positive charged surface: 294.641	Negative charged surface: 290.358	Volume: 305.25
Hydrophobic surface: 451.621	Hydrophilic surface: 133.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.