MMsINC Database Search


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MMsINC code: MMs02799093

Type: Neutral
Formula: C₁₀H₁₃N₅O₂S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C10H13N5O2S/c1-8(2)12-18(16,17)10-5-3-9(4-6-10)15-7-11-13-14-15/h3-8,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5137 kcal/mol

Physical Properties
Molecular Weight: 267.313 g/mol	logS: -1.54573	SlogP: 0.349	Reactive groups: 0

Topological Properties
Globularity: 0.122011	Sterimol/B1: 2.64897	Sterimol/B2: 3.52624	Sterimol/B3: 4.2831
Sterimol/B4: 5.72104	Sterimol/L: 14.1125

Surface and Volume Properties
Accessible surface: 456.118	Positive charged surface: 217.161	Negative charged surface: 205.323	Volume: 231
Hydrophobic surface: 288.816	Hydrophilic surface: 167.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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.