MMsINC Database Search


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MMsINC code: MMs00236789

Type: Neutral
Formula: C₁₇H₁₃N₅OS₂

SMILES:

s1ccnc1NC(=O)CSc1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5928 kcal/mol

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

Topological Properties
Globularity: 0.0012959	Sterimol/B1: 2.37203	Sterimol/B2: 2.37806	Sterimol/B3: 2.90449
Sterimol/B4: 6.50556	Sterimol/L: 22.0311

Surface and Volume Properties
Accessible surface: 619.821	Positive charged surface: 358.265	Negative charged surface: 261.556	Volume: 324.875
Hydrophobic surface: 463.55	Hydrophilic surface: 156.271

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.