MMsINC Database Search


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MMsINC code: MMs00203258

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8092 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -1.4535	SlogP: 1.4087	Reactive groups: 0

Topological Properties
Globularity: 0.107883	Sterimol/B1: 2.79983	Sterimol/B2: 4.06814	Sterimol/B3: 4.86137
Sterimol/B4: 5.03957	Sterimol/L: 14.5382

Surface and Volume Properties
Accessible surface: 472.779	Positive charged surface: 294.328	Negative charged surface: 178.451	Volume: 237.5
Hydrophobic surface: 310.675	Hydrophilic surface: 162.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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.