MMsINC Database Search


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MMsINC code: MMs01965455

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

s1c2c(nc1-c1nccnc1C(=O)NC(COC)C)cccc2

InChI:

InChI=1/C16H16N4O2S/c1-10(9-22-2)19-15(21)13-14(18-8-7-17-13)16-20-11-5-3-4-6-12(11)23-16/h3-8,10H,9H2,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.314 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -2.97707	SlogP: 2.518	Reactive groups: 0

Topological Properties
Globularity: 0.124347	Sterimol/B1: 2.26931	Sterimol/B2: 4.83027	Sterimol/B3: 5.94152
Sterimol/B4: 7.36938	Sterimol/L: 14.5465

Surface and Volume Properties
Accessible surface: 573.595	Positive charged surface: 411.466	Negative charged surface: 162.129	Volume: 300.5
Hydrophobic surface: 452.6	Hydrophilic surface: 120.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.