MMsINC Database Search


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MMsINC code: MMs00236637

Type: Neutral
Formula: C₁₇H₁₃N₅OS₂

SMILES:

s1ccnc1NC(=O)CSc1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9869 kcal/mol

Physical Properties
Molecular Weight: 367.457 g/mol	logS: -6.03256	SlogP: 3.8122	Reactive groups: 0

Topological Properties
Globularity: 0.0023281	Sterimol/B1: 2.36953	Sterimol/B2: 2.38055	Sterimol/B3: 3.12076
Sterimol/B4: 9.98922	Sterimol/L: 17.7663

Surface and Volume Properties
Accessible surface: 605.394	Positive charged surface: 367.267	Negative charged surface: 238.127	Volume: 320.75
Hydrophobic surface: 475.121	Hydrophilic surface: 130.273

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.