MMsINC Database Search


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MMsINC code: MMs00176058

Type: Neutral
Formula: C₈H₇N₅O₂S

SMILES:

S(c1ncccc1)c1nc([N+](=O)[O-])nn1C

InChI:

InChI=1/C8H7N5O2S/c1-12-8(10-7(11-12)13(14)15)16-6-4-2-3-5-9-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.041 kcal/mol

Physical Properties
Molecular Weight: 237.243 g/mol	logS: -3.76948	SlogP: 1.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0082184	Sterimol/B1: 2.18348	Sterimol/B2: 2.24405	Sterimol/B3: 2.51286
Sterimol/B4: 7.38121	Sterimol/L: 12.0371

Surface and Volume Properties
Accessible surface: 411.281	Positive charged surface: 224.975	Negative charged surface: 186.307	Volume: 192.75
Hydrophobic surface: 271.494	Hydrophilic surface: 139.787

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.