MMsINC Database Search


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MMsINC code: MMs01086006

Type: Neutral
Formula: C₁₇H₁₇N₅O₂S₃

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1)CC

InChI:

InChI=1/C17H17N5O2S3/c1-2-15-20-21-17(26-15)22-27(23,24)14-10-8-13(9-11-14)19-16(25)18-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,21,22)(H2,18,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.808 kcal/mol

Physical Properties
Molecular Weight: 419.554 g/mol	logS: -6.2628	SlogP: 3.71017	Reactive groups: 0

Topological Properties
Globularity: 0.0610211	Sterimol/B1: 2.45157	Sterimol/B2: 3.92019	Sterimol/B3: 3.9633
Sterimol/B4: 9.20833	Sterimol/L: 18.4658

Surface and Volume Properties
Accessible surface: 660.95	Positive charged surface: 344.146	Negative charged surface: 316.804	Volume: 357.125
Hydrophobic surface: 437.423	Hydrophilic surface: 223.527

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.