MMsINC Database Search


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MMsINC code: MMs03088518

Type: Neutral
Formula: C₁₀H₈N₄O₂S

SMILES:

S(c1ncccc1[N+](=O)[O-])c1nc(ccn1)C

InChI:

InChI=1/C10H8N4O2S/c1-7-4-6-12-10(13-7)17-9-8(14(15)16)3-2-5-11-9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2333 kcal/mol

Physical Properties
Molecular Weight: 248.266 g/mol	logS: -3.89148	SlogP: 2.23942	Reactive groups: 0

Topological Properties
Globularity: 0.00560059	Sterimol/B1: 2.18568	Sterimol/B2: 2.51212	Sterimol/B3: 4.00722
Sterimol/B4: 5.23983	Sterimol/L: 13.3963

Surface and Volume Properties
Accessible surface: 432.658	Positive charged surface: 244.037	Negative charged surface: 188.621	Volume: 208.375
Hydrophobic surface: 296.009	Hydrophilic surface: 136.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.