MMsINC Database Search


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MMsINC code: MMs01085982

Type: Neutral
Formula: C₁₉H₁₇N₅O₅S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2
)cc1

InChI:

InChI=1/C19H17N5O5S/c1-12-11-14(3-8-17(12)24(26)27)18(25)22-15-4-6-16(7-5-15)30(28,29)23-19-20-10-9-13(2)21-19/h3-11H,1-2H3,(H,22,25)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2866 kcal/mol

Physical Properties
Molecular Weight: 427.441 g/mol	logS: -5.7854	SlogP: 3.05474	Reactive groups: 0

Topological Properties
Globularity: 0.0496007	Sterimol/B1: 2.47146	Sterimol/B2: 2.51383	Sterimol/B3: 5.75403
Sterimol/B4: 8.2268	Sterimol/L: 19.4054

Surface and Volume Properties
Accessible surface: 671.569	Positive charged surface: 343.609	Negative charged surface: 327.96	Volume: 363.375
Hydrophobic surface: 452.739	Hydrophilic surface: 218.83

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.