MMsINC Database Search


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MMsINC code: MMs00250178

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

s1nc(c2ncnc(N3CCOCC3)c12)-c1ccc(OC)cc1

InChI:

InChI=1/C16H16N4O2S/c1-21-12-4-2-11(3-5-12)13-14-15(23-19-13)16(18-10-17-14)20-6-8-22-9-7-20/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.638 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.78038	SlogP: 2.5985	Reactive groups: 0

Topological Properties
Globularity: 0.0187251	Sterimol/B1: 2.98292	Sterimol/B2: 3.10025	Sterimol/B3: 3.63049
Sterimol/B4: 5.31734	Sterimol/L: 17.7628

Surface and Volume Properties
Accessible surface: 551.889	Positive charged surface: 441.178	Negative charged surface: 110.712	Volume: 296.875
Hydrophobic surface: 443.05	Hydrophilic surface: 108.839

Pharmacophoric Properties
Hydrogen bond donors: 0	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.