MMsINC Database Search


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MMsINC code: MMs01798515

Type: Neutral
Formula: C₁₈H₁₆N₈O₂S₂

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N2C(=NNC2=S)c2nccnc2)cc1

InChI:

InChI=1/C18H16N8O2S2/c1-11-9-12(2)22-17(21-11)25-30(27,28)14-5-3-13(4-6-14)26-16(23-24-18(26)29)15-10-19-7-8-20-15/h3-10H,1-2H3,(H,24,29)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5714 kcal/mol

Physical Properties
Molecular Weight: 440.512 g/mol	logS: -4.31619	SlogP: 1.74054	Reactive groups: 0

Topological Properties
Globularity: 0.111483	Sterimol/B1: 2.23267	Sterimol/B2: 4.24308	Sterimol/B3: 6.49446
Sterimol/B4: 7.03575	Sterimol/L: 17.2827

Surface and Volume Properties
Accessible surface: 644.683	Positive charged surface: 389.391	Negative charged surface: 255.292	Volume: 373
Hydrophobic surface: 384.142	Hydrophilic surface: 260.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.