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MMsINC code: MMs02029457

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S₂

SMILES:

s1ccnc1NC(=O)CSc1nccn1Cc1ccc(OC)cc1

InChI:

InChI=1/C16H16N4O2S2/c1-22-13-4-2-12(3-5-13)10-20-8-6-18-16(20)24-11-14(21)19-15-17-7-9-23-15/h2-9H,10-11H2,1H3,(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2262 kcal/mol

Physical Properties
Molecular Weight: 360.462 g/mol	logS: -4.79233	SlogP: 3.3937	Reactive groups: 0

Topological Properties
Globularity: 0.051114	Sterimol/B1: 2.31306	Sterimol/B2: 2.53965	Sterimol/B3: 4.54721
Sterimol/B4: 10.3451	Sterimol/L: 17.3083

Surface and Volume Properties
Accessible surface: 613.904	Positive charged surface: 410.687	Negative charged surface: 203.217	Volume: 324.625
Hydrophobic surface: 467.298	Hydrophilic surface: 146.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.