MMsINC Database Search


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MMsINC code: MMs01244025

Type: Neutral
Formula: C₁₇H₁₃N₅O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H13N5O5S/c23-16(12-2-6-14(7-3-12)22(24)25)20-13-4-8-15(9-5-13)28(26,27)21-17-18-10-1-11-19-17/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)=52.3278 kcal/mol

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

Topological Properties
Globularity: 0.031772	Sterimol/B1: 2.54689	Sterimol/B2: 2.99682	Sterimol/B3: 3.92301
Sterimol/B4: 7.95976	Sterimol/L: 19.0988

Surface and Volume Properties
Accessible surface: 605.79	Positive charged surface: 298.726	Negative charged surface: 307.064	Volume: 326.75
Hydrophobic surface: 373.202	Hydrophilic surface: 232.588

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.