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MMsINC code: MMs00584667

Type: Neutral
Formula: C₁₅H₁₁N₃O₃S

SMILES:

S(CC(=O)c1cc([N+](=O)[O-])ccc1)c1[nH]c2c(n1)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3403 kcal/mol

Physical Properties
Molecular Weight: 313.337 g/mol	logS: -6.3172	SlogP: 3.4461	Reactive groups: 0

Topological Properties
Globularity: 0.00231127	Sterimol/B1: 2.37503	Sterimol/B2: 2.37507	Sterimol/B3: 4.00654
Sterimol/B4: 4.77448	Sterimol/L: 18.5116

Surface and Volume Properties
Accessible surface: 542.2	Positive charged surface: 246.389	Negative charged surface: 295.811	Volume: 272.25
Hydrophobic surface: 336.468	Hydrophilic surface: 205.732

Pharmacophoric Properties
Hydrogen bond donors: 2	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.