MMsINC Database Search


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MMsINC code: MMs02159857

Type: Neutral
Formula: C₁₆H₁₂N₄O₃S₂

SMILES:

s1cccc1-c1nc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2)ncc1

InChI:

InChI=1/C16H12N4O3S2/c21-15(18-11-3-1-4-12(9-11)20(22)23)10-25-16-17-7-6-13(19-16)14-5-2-8-24-14/h1-9H,10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8689 kcal/mol

Physical Properties
Molecular Weight: 372.429 g/mol	logS: -6.71527	SlogP: 3.8441	Reactive groups: 0

Topological Properties
Globularity: 0.0107862	Sterimol/B1: 2.10272	Sterimol/B2: 2.48976	Sterimol/B3: 3.7778
Sterimol/B4: 6.81311	Sterimol/L: 21.4908

Surface and Volume Properties
Accessible surface: 609.805	Positive charged surface: 284.908	Negative charged surface: 324.897	Volume: 316.375
Hydrophobic surface: 420.429	Hydrophilic surface: 189.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.