MMsINC Database Search


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MMsINC code: MMs02031279

Type: Neutral
Formula: C₁₈H₁₅N₇OS₂

SMILES:

s1c(nnc1NC(=O)CSc1nnc(cc1)-c1ccc(-n2ccnc2)cc1)C

InChI:

InChI=1/C18H15N7OS2/c1-12-21-24-18(28-12)20-16(26)10-27-17-7-6-15(22-23-17)13-2-4-14(5-3-13)25-9-8-19-11-25/h2-9,11H,10H2,1H3,(H,20,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.354 kcal/mol

Physical Properties
Molecular Weight: 409.498 g/mol	logS: -6.09642	SlogP: 3.22002	Reactive groups: 0

Topological Properties
Globularity: 0.00176599	Sterimol/B1: 2.37616	Sterimol/B2: 2.51219	Sterimol/B3: 3.59055
Sterimol/B4: 5.94224	Sterimol/L: 24.8326

Surface and Volume Properties
Accessible surface: 674.969	Positive charged surface: 343.003	Negative charged surface: 326.431	Volume: 357.875
Hydrophobic surface: 462.934	Hydrophilic surface: 212.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.