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MMsINC code: MMs00074128

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ncccn1

InChI:

InChI=1/C15H14N4O2S2/c1-2-21-10-4-5-11-12(8-10)23-15(18-11)22-9-13(20)19-14-16-6-3-7-17-14/h3-8H,2,9H2,1H3,(H,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4483 kcal/mol

Physical Properties
Molecular Weight: 346.435 g/mol	logS: -5.57175	SlogP: 3.2158	Reactive groups: 0

Topological Properties
Globularity: 0.00387506	Sterimol/B1: 2.37532	Sterimol/B2: 2.37594	Sterimol/B3: 3.44969
Sterimol/B4: 5.59219	Sterimol/L: 21.4704

Surface and Volume Properties
Accessible surface: 599.928	Positive charged surface: 381.523	Negative charged surface: 218.405	Volume: 303.5
Hydrophobic surface: 429.989	Hydrophilic surface: 169.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.