MMsINC Database Search


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MMsINC code: MMs01724930

Type: Neutral
Formula: C₁₂H₁₄N₄O₃S

SMILES:

S(=O)(=O)(NC1=NC(=O)N(C=C1)CC)c1ccc(N)cc1

InChI:

InChI=1/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.8925 kcal/mol

Physical Properties
Molecular Weight: 294.335 g/mol	logS: -2.49687	SlogP: 0.9148	Reactive groups: 0

Topological Properties
Globularity: 0.112265	Sterimol/B1: 2.51904	Sterimol/B2: 2.75301	Sterimol/B3: 4.57239
Sterimol/B4: 7.36334	Sterimol/L: 12.5716

Surface and Volume Properties
Accessible surface: 486.178	Positive charged surface: 281.271	Negative charged surface: 204.907	Volume: 252.625
Hydrophobic surface: 279.154	Hydrophilic surface: 207.024

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.