MMsINC Database Search


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MMsINC code: MMs02031252

Type: Neutral
Formula: C₁₇H₁₃N₅OS₂

SMILES:

s1ccnc1NC(=O)CSC1=Nn2cc(nc2C=C1)-c1ccccc1

InChI:

InChI=1/C17H13N5OS2/c23-15(20-17-18-8-9-24-17)11-25-16-7-6-14-19-13(10-22(14)21-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2689 kcal/mol

Physical Properties
Molecular Weight: 367.457 g/mol	logS: -5.79201	SlogP: 3.5669	Reactive groups: 0

Topological Properties
Globularity: 0.0014912	Sterimol/B1: 2.37292	Sterimol/B2: 2.37619	Sterimol/B3: 3.21205
Sterimol/B4: 7.70402	Sterimol/L: 20.9213

Surface and Volume Properties
Accessible surface: 621.766	Positive charged surface: 332.623	Negative charged surface: 289.143	Volume: 326.5
Hydrophobic surface: 465.356	Hydrophilic surface: 156.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.