MMsINC Database Search


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MMsINC code: MMs02803129

Type: Neutral
Formula: C₁₆H₁₈N₄OS

SMILES:

S1c2nc(cn2N=C1N1C(COCC1C)C)-c1ccccc1

InChI:

InChI=1/C16H18N4OS/c1-11-9-21-10-12(2)20(11)16-18-19-8-14(17-15(19)22-16)13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0155 kcal/mol

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -4.72969	SlogP: 2.8841	Reactive groups: 0

Topological Properties
Globularity: 0.0330444	Sterimol/B1: 2.234	Sterimol/B2: 2.55799	Sterimol/B3: 4.84969
Sterimol/B4: 6.25584	Sterimol/L: 16.9145

Surface and Volume Properties
Accessible surface: 545.352	Positive charged surface: 337.046	Negative charged surface: 208.306	Volume: 295.375
Hydrophobic surface: 439.952	Hydrophilic surface: 105.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.