MMsINC Database Search


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MMsINC code: MMs03690823

Type: Neutral
Formula: C₁₅H₁₉N₅O₂S₃

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NSC(=S)N(CC)CC)cc1

InChI:

InChI=1/C15H19N5O2S3/c1-3-20(4-2)15(23)24-18-12-6-8-13(9-7-12)25(21,22)19-14-16-10-5-11-17-14/h5-11,18H,3-4H2,1-2H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3545 kcal/mol

Physical Properties
Molecular Weight: 397.548 g/mol	logS: -5.51887	SlogP: 2.9642	Reactive groups: 0

Topological Properties
Globularity: 0.0713238	Sterimol/B1: 2.56653	Sterimol/B2: 3.83505	Sterimol/B3: 6.42578
Sterimol/B4: 6.81709	Sterimol/L: 17.1927

Surface and Volume Properties
Accessible surface: 631.629	Positive charged surface: 371.312	Negative charged surface: 260.317	Volume: 344
Hydrophobic surface: 415.451	Hydrophilic surface: 216.178

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.