MMsINC Database Search


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MMsINC code: MMs02417210

Type: Neutral
Formula: C₉H₆N₄O₂S

SMILES:

S(=O)(=O)(N=[N+]=[N-])c1c2ncccc2ccc1

InChI:

InChI=1/C9H6N4O2S/c10-12-13-16(14,15)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1261 kcal/mol

Physical Properties
Molecular Weight: 234.239 g/mol	logS: -2.39215	SlogP: 2.2338	Reactive groups: 1

Topological Properties
Globularity: 0.0482012	Sterimol/B1: 2.54828	Sterimol/B2: 2.75797	Sterimol/B3: 3.51582
Sterimol/B4: 7.43657	Sterimol/L: 11.9943

Surface and Volume Properties
Accessible surface: 398.916	Positive charged surface: 163.263	Negative charged surface: 230.117	Volume: 186.875
Hydrophobic surface: 240.186	Hydrophilic surface: 158.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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.