MMsINC Database Search


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MMsINC code: MMs00305058

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S₂

SMILES:

S(CC(NS(=O)(=O)c1ccc(cc1)C)(C)C)c1ncccn1

InChI:

InChI=1/C15H19N3O2S2/c1-12-5-7-13(8-6-12)22(19,20)18-15(2,3)11-21-14-16-9-4-10-17-14/h4-10,18H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6273 kcal/mol

Physical Properties
Molecular Weight: 337.468 g/mol	logS: -4.67154	SlogP: 2.63422	Reactive groups: 0

Topological Properties
Globularity: 0.0870083	Sterimol/B1: 2.47646	Sterimol/B2: 3.12373	Sterimol/B3: 5.01551
Sterimol/B4: 6.78607	Sterimol/L: 17.2944

Surface and Volume Properties
Accessible surface: 556.609	Positive charged surface: 347.579	Negative charged surface: 209.03	Volume: 302.75
Hydrophobic surface: 410.742	Hydrophilic surface: 145.867

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.