MMsINC Database Search


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MMsINC code: MMs00019679

Type: Neutral
Formula: C₁₀H₁₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1

InChI:

InChI=1/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.42308 kcal/mol

Physical Properties
Molecular Weight: 250.282 g/mol	logS: -2.2722	SlogP: 0.8596	Reactive groups: 0

Topological Properties
Globularity: 0.108989	Sterimol/B1: 2.43361	Sterimol/B2: 2.71639	Sterimol/B3: 4.30027
Sterimol/B4: 6.93596	Sterimol/L: 12.5097

Surface and Volume Properties
Accessible surface: 423.358	Positive charged surface: 263.276	Negative charged surface: 160.082	Volume: 209.875
Hydrophobic surface: 247.869	Hydrophilic surface: 175.489

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.