MMsINC Database Search


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MMsINC code: MMs02818416

Type: Neutral
Formula: C₂₀H₁₃IN₄OS

SMILES:

Ic1cc2c(nc(nc2OCc2[nH]c3c(n2)cccc3)-c2sccc2)cc1

InChI:

InChI=1/C20H13IN4OS/c21-12-7-8-14-13(10-12)20(25-19(24-14)17-6-3-9-27-17)26-11-18-22-15-4-1-2-5-16(15)23-18/h1-10H,11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0552 kcal/mol

Physical Properties
Molecular Weight: 484.321 g/mol	logS: -7.81521	SlogP: 5.6846	Reactive groups: 0

Topological Properties
Globularity: 0.00229453	Sterimol/B1: 2.37299	Sterimol/B2: 2.37711	Sterimol/B3: 6.67769
Sterimol/B4: 8.18494	Sterimol/L: 17.2264

Surface and Volume Properties
Accessible surface: 663.57	Positive charged surface: 287.477	Negative charged surface: 370.784	Volume: 361
Hydrophobic surface: 579.778	Hydrophilic surface: 83.792

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.