MMsINC Database Search


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MMsINC code: MMs00110798

Type: Neutral
Formula: C₁₂H₈N₆O₂S

SMILES:

S(c1ncc([N+](=O)[O-])cc1)c1nnnn1-c1ccccc1

InChI:

InChI=1/C12H8N6O2S/c19-18(20)10-6-7-11(13-8-10)21-12-14-15-16-17(12)9-4-2-1-3-5-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4689 kcal/mol

Physical Properties
Molecular Weight: 300.302 g/mol	logS: -4.34368	SlogP: 2.1167	Reactive groups: 0

Topological Properties
Globularity: 0.0140817	Sterimol/B1: 2.59341	Sterimol/B2: 2.80007	Sterimol/B3: 3.02724
Sterimol/B4: 5.84691	Sterimol/L: 16.1464

Surface and Volume Properties
Accessible surface: 490.179	Positive charged surface: 195.571	Negative charged surface: 260.967	Volume: 246.375
Hydrophobic surface: 354.358	Hydrophilic surface: 135.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.