MMsINC Database Search


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MMsINC code: MMs02410769

Type: Neutral
Formula: C₈H₁₁N₅O₃S

SMILES:

S(O)(=O)(=O)c1ccccc1NC(NC(N)=N)=N

InChI:

InChI=1/C8H11N5O3S/c9-7(10)13-8(11)12-5-3-1-2-4-6(5)17(14,15)16/h1-4H,(H,14,15,16)(H6,9,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.24276 kcal/mol

Physical Properties
Molecular Weight: 257.274 g/mol	logS: -2.2143	SlogP: -0.80266	Reactive groups: 0

Topological Properties
Globularity: 0.0440892	Sterimol/B1: 2.56238	Sterimol/B2: 2.88283	Sterimol/B3: 3.31951
Sterimol/B4: 7.12307	Sterimol/L: 12.8973

Surface and Volume Properties
Accessible surface: 434.241	Positive charged surface: 240.482	Negative charged surface: 193.759	Volume: 205.125
Hydrophobic surface: 142.736	Hydrophilic surface: 291.505

Pharmacophoric Properties
Hydrogen bond donors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.