MMsINC Database Search


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MMsINC code: MMs00130567

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S₂

SMILES:

s1c2c(nc1N1CCN(S(=O)(=O)C)CC1)cccc2

InChI:

InChI=1/C12H15N3O2S2/c1-19(16,17)15-8-6-14(7-9-15)12-13-10-4-2-3-5-11(10)18-12/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7927 kcal/mol

Physical Properties
Molecular Weight: 297.403 g/mol	logS: -2.63202	SlogP: 1.3779	Reactive groups: 0

Topological Properties
Globularity: 0.035846	Sterimol/B1: 2.98072	Sterimol/B2: 3.6383	Sterimol/B3: 3.99345
Sterimol/B4: 4.09145	Sterimol/L: 16.4729

Surface and Volume Properties
Accessible surface: 492.866	Positive charged surface: 293.747	Negative charged surface: 199.119	Volume: 258.125
Hydrophobic surface: 392.958	Hydrophilic surface: 99.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.