MMsINC Database Search


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MMsINC code: MMs02212797

Type: Neutral
Formula: C₁₀H₁₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1nccnc1)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4976 kcal/mol

Physical Properties
Molecular Weight: 250.282 g/mol	logS: -0.56258	SlogP: 0.8596	Reactive groups: 0

Topological Properties
Globularity: 0.130151	Sterimol/B1: 2.55658	Sterimol/B2: 4.39968	Sterimol/B3: 4.77158
Sterimol/B4: 5.04925	Sterimol/L: 11.8216

Surface and Volume Properties
Accessible surface: 426.144	Positive charged surface: 277.59	Negative charged surface: 148.554	Volume: 211.125
Hydrophobic surface: 254.302	Hydrophilic surface: 171.842

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.