MMsINC Database Search


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MMsINC code: MMs02886063

Type: Neutral
Formula: C₁₇H₁₃N₅O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C17H13N5O5S/c23-16(14-4-1-2-5-15(14)22(24)25)20-12-6-8-13(9-7-12)28(26,27)21-17-18-10-3-11-19-17/h1-11H,(H,20,23)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8684 kcal/mol

Physical Properties
Molecular Weight: 399.387 g/mol	logS: -5.31154	SlogP: 2.4379	Reactive groups: 0

Topological Properties
Globularity: 0.066345	Sterimol/B1: 2.63037	Sterimol/B2: 3.35855	Sterimol/B3: 5.02948
Sterimol/B4: 7.15818	Sterimol/L: 17.4748

Surface and Volume Properties
Accessible surface: 602.881	Positive charged surface: 313.279	Negative charged surface: 289.602	Volume: 327.625
Hydrophobic surface: 391.47	Hydrophilic surface: 211.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.