MMsINC Database Search


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MMsINC code: MMs03179199

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S\1c2nc3c(cc(OCC)cc3)cc2CN(CCO)/C/1=N/C

InChI:

InChI=1/C16H19N3O2S/c1-3-21-13-4-5-14-11(9-13)8-12-10-19(6-7-20)16(17-2)22-15(12)18-14/h4-5,8-9,20H,3,6-7,10H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9553 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -3.22513	SlogP: 2.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0735704	Sterimol/B1: 2.89518	Sterimol/B2: 3.64436	Sterimol/B3: 4.63445
Sterimol/B4: 4.97795	Sterimol/L: 17.4223

Surface and Volume Properties
Accessible surface: 558.299	Positive charged surface: 390.03	Negative charged surface: 163.06	Volume: 302.5
Hydrophobic surface: 397.054	Hydrophilic surface: 161.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.