MMsINC Database Search


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MMsINC code: MMs02687593

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S

SMILES:

s1c(nnc1NC(=O)c1cc(NC(=O)c2ccccc2)ccc1)C

InChI:

InChI=1/C17H14N4O2S/c1-11-20-21-17(24-11)19-16(23)13-8-5-9-14(10-13)18-15(22)12-6-3-2-4-7-12/h2-10H,1H3,(H,18,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.911 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -5.25536	SlogP: 3.35112	Reactive groups: 0

Topological Properties
Globularity: 0.0112783	Sterimol/B1: 2.63623	Sterimol/B2: 2.92898	Sterimol/B3: 3.14376
Sterimol/B4: 7.83466	Sterimol/L: 19.4797

Surface and Volume Properties
Accessible surface: 591.861	Positive charged surface: 295.958	Negative charged surface: 295.903	Volume: 305.25
Hydrophobic surface: 461.839	Hydrophilic surface: 130.022

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.