MMsINC Database Search


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MMsINC code: MMs02371476

Type: Neutral
Formula: C₁₀H₇N₃O₂S

SMILES:

S(c1ccc([N+](=O)[O-])cc1)c1ncccn1

InChI:

InChI=1/C10H7N3O2S/c14-13(15)8-2-4-9(5-3-8)16-10-11-6-1-7-12-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.056 kcal/mol

Physical Properties
Molecular Weight: 233.251 g/mol	logS: -4.52497	SlogP: 2.536	Reactive groups: 0

Topological Properties
Globularity: 0.120592	Sterimol/B1: 2.69121	Sterimol/B2: 3.22939	Sterimol/B3: 4.08421
Sterimol/B4: 5.41801	Sterimol/L: 13.4079

Surface and Volume Properties
Accessible surface: 415.384	Positive charged surface: 212.536	Negative charged surface: 202.848	Volume: 197.125
Hydrophobic surface: 272.874	Hydrophilic surface: 142.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.