MMsINC Database Search


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MMsINC code: MMs02628817

Type: Neutral
Formula: C₁₂H₁₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(C)c(OC)cn1)c1ccc(N)cc1

InChI:

InChI=1/C12H14N4O3S/c1-8-11(19-2)7-14-12(15-8)16-20(17,18)10-5-3-9(13)4-6-10/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)=19.7445 kcal/mol

Physical Properties
Molecular Weight: 294.335 g/mol	logS: -2.63597	SlogP: 1.17662	Reactive groups: 0

Topological Properties
Globularity: 0.167193	Sterimol/B1: 2.28847	Sterimol/B2: 3.94628	Sterimol/B3: 5.57269
Sterimol/B4: 6.47774	Sterimol/L: 12.5379

Surface and Volume Properties
Accessible surface: 501.84	Positive charged surface: 335.712	Negative charged surface: 166.128	Volume: 254.375
Hydrophobic surface: 328.973	Hydrophilic surface: 172.867

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.