MMsINC Database Search


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MMsINC code: MMs01090103

Type: Neutral
Formula: C₁₄H₁₅N₅O₂S₂

SMILES:

S(=O)(=O)(NC(N)=N)c1ccc(NC(=S)Nc2ccccc2)cc1

InChI:

InChI=1/C14H15N5O2S2/c15-13(16)19-23(20,21)12-8-6-11(7-9-12)18-14(22)17-10-4-2-1-3-5-10/h1-9H,(H4,15,16,19)(H2,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4646 kcal/mol

Physical Properties
Molecular Weight: 349.439 g/mol	logS: -5.04184	SlogP: 1.66727	Reactive groups: 0

Topological Properties
Globularity: 0.077752	Sterimol/B1: 3.18278	Sterimol/B2: 3.41651	Sterimol/B3: 4.51664
Sterimol/B4: 4.76447	Sterimol/L: 17.1717

Surface and Volume Properties
Accessible surface: 566.159	Positive charged surface: 299.35	Negative charged surface: 266.81	Volume: 294.875
Hydrophobic surface: 291.246	Hydrophilic surface: 274.913

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.