MMsINC Database Search


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MMsINC code: MMs00003475

Type: Neutral
Formula: C₁₂H₁₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N)cc1

InChI:

InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/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)=-1.72632 kcal/mol

Physical Properties
Molecular Weight: 278.336 g/mol	logS: -2.89898	SlogP: 1.47644	Reactive groups: 0

Topological Properties
Globularity: 0.120475	Sterimol/B1: 2.14369	Sterimol/B2: 3.48837	Sterimol/B3: 4.1696
Sterimol/B4: 7.82824	Sterimol/L: 13.5252

Surface and Volume Properties
Accessible surface: 473.341	Positive charged surface: 277.902	Negative charged surface: 195.438	Volume: 244.875
Hydrophobic surface: 303.408	Hydrophilic surface: 169.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.