MMsINC Database Search


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MMsINC code: MMs01491166

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(NNC=2C=C(CC=2)C)cc1

InChI:

InChI=1/C12H15N3O2S/c1-9-2-3-11(8-9)15-14-10-4-6-12(7-5-10)18(13,16)17/h3-8,14-15H,2H2,1H3,(H2,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2016 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -2.36202	SlogP: 1.4844	Reactive groups: 0

Topological Properties
Globularity: 0.02109	Sterimol/B1: 2.56216	Sterimol/B2: 2.96633	Sterimol/B3: 3.07118
Sterimol/B4: 5.11609	Sterimol/L: 16.5685

Surface and Volume Properties
Accessible surface: 493.482	Positive charged surface: 283.763	Negative charged surface: 209.719	Volume: 239.125
Hydrophobic surface: 316.533	Hydrophilic surface: 176.949

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs01491167
ENAMINE-ZINC03524984