MMsINC Database Search


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MMsINC code: MMs01646524

Type: Neutral
Formula: C₁₆H₁₆N₄OS

SMILES:

s1cccc1-c1nc(NCCNC(=O)C)c2c(n1)cccc2

InChI:

InChI=1/C16H16N4OS/c1-11(21)17-8-9-18-15-12-5-2-3-6-13(12)19-16(20-15)14-7-4-10-22-14/h2-7,10H,8-9H2,1H3,(H,17,21)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2559 kcal/mol

Physical Properties
Molecular Weight: 312.397 g/mol	logS: -4.73028	SlogP: 2.9063	Reactive groups: 0

Topological Properties
Globularity: 0.00891739	Sterimol/B1: 2.37527	Sterimol/B2: 2.37538	Sterimol/B3: 6.36731
Sterimol/B4: 7.56621	Sterimol/L: 15.5326

Surface and Volume Properties
Accessible surface: 571.421	Positive charged surface: 322.502	Negative charged surface: 243.384	Volume: 294
Hydrophobic surface: 472.241	Hydrophilic surface: 99.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.