MMsINC Database Search


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MMsINC code: MMs01982448

Type: Neutral
Formula: C₁₈H₁₄N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C18H14N4O5S/c23-18(15-5-1-2-6-16(15)22(24)25)20-13-8-10-14(11-9-13)28(26,27)21-17-7-3-4-12-19-17/h1-12H,(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5432 kcal/mol

Physical Properties
Molecular Weight: 398.399 g/mol	logS: -4.86006	SlogP: 3.0429	Reactive groups: 0

Topological Properties
Globularity: 0.0711095	Sterimol/B1: 2.63837	Sterimol/B2: 3.25436	Sterimol/B3: 4.9507
Sterimol/B4: 7.26043	Sterimol/L: 17.135

Surface and Volume Properties
Accessible surface: 611.695	Positive charged surface: 297.44	Negative charged surface: 314.255	Volume: 332.625
Hydrophobic surface: 421.72	Hydrophilic surface: 189.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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.