MMsINC Database Search


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MMsINC code: MMs03534719

Type: Neutral
Formula: C₁₇H₁₅N₇O₆S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](
=O)[O-])cc1

InChI:

InChI=1/C17H15N7O6S/c1-10-7-16(20-11(2)19-10)22-31(29,30)14-5-3-12(4-6-14)21-17-15(24(27)28)8-13(9-18-17)23(25)26/h3-9H,1-2H3,(H,18,21)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8731 kcal/mol

Physical Properties
Molecular Weight: 445.416 g/mol	logS: -4.82042	SlogP: 2.84924	Reactive groups: 0

Topological Properties
Globularity: 0.113919	Sterimol/B1: 2.9199	Sterimol/B2: 3.67146	Sterimol/B3: 6.65263
Sterimol/B4: 6.87333	Sterimol/L: 17.7748

Surface and Volume Properties
Accessible surface: 652.287	Positive charged surface: 302.329	Negative charged surface: 349.959	Volume: 358.625
Hydrophobic surface: 365.188	Hydrophilic surface: 287.099

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.