MMsINC Database Search


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MMsINC code: MMs00101104

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

S\1CC(O)(N(CC)/C/1=N\c1cccnc1)c1ccccc1

InChI:

InChI=1/C16H17N3OS/c1-2-19-15(18-14-9-6-10-17-11-14)21-12-16(19,20)13-7-4-3-5-8-13/h3-11,20H,2,12H2,1H3/b18-15-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7826 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -3.46282	SlogP: 3.2946	Reactive groups: 0

Topological Properties
Globularity: 0.177046	Sterimol/B1: 2.02993	Sterimol/B2: 2.50637	Sterimol/B3: 6.03196
Sterimol/B4: 7.1817	Sterimol/L: 15.3354

Surface and Volume Properties
Accessible surface: 518.995	Positive charged surface: 332.185	Negative charged surface: 186.81	Volume: 286.5
Hydrophobic surface: 419.983	Hydrophilic surface: 99.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00101105
ASINEX-ZINC00257890