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MMsINC code: MMs02386906

Type: Neutral
Formula: C₁₂H₁₃N₅O₄S₂

SMILES:

S(=O)(=O)(N)c1ccc(NN=Nc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C12H13N5O4S2/c13-22(18,19)11-5-1-9(2-6-11)15-17-16-10-3-7-12(8-4-10)23(14,20)21/h1-8H,(H,15,16)(H2,13,18,19)(H2,14,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7549 kcal/mol

Physical Properties
Molecular Weight: 355.399 g/mol	logS: -3.42819	SlogP: 1.0922	Reactive groups: 0

Topological Properties
Globularity: 0.0221922	Sterimol/B1: 2.58386	Sterimol/B2: 2.85869	Sterimol/B3: 3.38569
Sterimol/B4: 6.06877	Sterimol/L: 18.012

Surface and Volume Properties
Accessible surface: 570.392	Positive charged surface: 263.29	Negative charged surface: 307.102	Volume: 279.625
Hydrophobic surface: 282.045	Hydrophilic surface: 288.347

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02386907
NCID-ZINC04428594