MMsINC Database Search


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MMsINC code: MMs03083366

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N)cc1)c1cc(N)ccc1

InChI:

InChI=1/C12H13N3O2S/c13-9-4-6-11(7-5-9)15-18(16,17)12-3-1-2-10(14)8-12/h1-8,15H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9728 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -2.48848	SlogP: 1.6518	Reactive groups: 0

Topological Properties
Globularity: 0.195752	Sterimol/B1: 2.66386	Sterimol/B2: 4.66711	Sterimol/B3: 4.95701
Sterimol/B4: 5.31605	Sterimol/L: 11.8856

Surface and Volume Properties
Accessible surface: 457.471	Positive charged surface: 273.124	Negative charged surface: 184.347	Volume: 234.875
Hydrophobic surface: 253.017	Hydrophilic surface: 204.454

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: no related molecules available.