MMsINC Database Search


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MMsINC code: MMs01222492

Type: Neutral
Formula: C₁₅H₁₂N₃O₃S+

SMILES:

S(CC(=O)c1cc([N+](=O)[O-])ccc1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H11N3O3S/c19-14(10-4-3-5-11(8-10)18(20)21)9-22-15-16-12-6-1-2-7-13(12)17-15/h1-8H,9H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6499 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -6.29281	SlogP: 2.8652	Reactive groups: 0

Topological Properties
Globularity: 0.0502954	Sterimol/B1: 3.31851	Sterimol/B2: 3.66045	Sterimol/B3: 4.71145
Sterimol/B4: 5.27596	Sterimol/L: 17.9264

Surface and Volume Properties
Accessible surface: 543.139	Positive charged surface: 266.381	Negative charged surface: 276.759	Volume: 278.375
Hydrophobic surface: 321.266	Hydrophilic surface: 221.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.