MMsINC Database Search


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MMsINC code: MMs02322949

Type: Neutral
Formula: C₁₃H₂₀N₈O₂S

SMILES:

S(=O)(=O)(N\N=C\1/NC(=NC(=N/1)N(C)C)N(C)C)c1ccc(N)cc1

InChI:

InChI=1/C13H20N8O2S/c1-20(2)12-15-11(16-13(17-12)21(3)4)18-19-24(22,23)10-7-5-9(14)6-8-10/h5-8,19H,14H2,1-4H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.708 kcal/mol

Physical Properties
Molecular Weight: 352.423 g/mol	logS: -2.24506	SlogP: -0.7435	Reactive groups: 0

Topological Properties
Globularity: 0.0920125	Sterimol/B1: 3.36086	Sterimol/B2: 3.42834	Sterimol/B3: 5.38685
Sterimol/B4: 8.28982	Sterimol/L: 15.0417

Surface and Volume Properties
Accessible surface: 604.459	Positive charged surface: 455.908	Negative charged surface: 148.551	Volume: 313.875
Hydrophobic surface: 411.859	Hydrophilic surface: 192.6

Pharmacophoric Properties
Hydrogen bond donors: 3	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.