MMsINC Database Search


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MMsINC code: MMs01724931

Type: Neutral
Formula: C₁₂H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1OC)c1ccc(N)cc1

InChI:

InChI=1/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7472 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -2.39374	SlogP: 0.8768	Reactive groups: 0

Topological Properties
Globularity: 0.169453	Sterimol/B1: 2.16776	Sterimol/B2: 2.54459	Sterimol/B3: 6.3065
Sterimol/B4: 6.39018	Sterimol/L: 14.0245

Surface and Volume Properties
Accessible surface: 507.602	Positive charged surface: 361.309	Negative charged surface: 146.293	Volume: 262.5
Hydrophobic surface: 310.034	Hydrophilic surface: 197.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.