MMsINC Database Search


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MMsINC code: MMs00318700

Type: Neutral
Formula: C₁₇H₂₁N₃OS

SMILES:

s1cccc1CNC(=O)c1cccnc1N1CCCCC1C

InChI:

InChI=1/C17H21N3OS/c1-13-6-2-3-10-20(13)16-15(8-4-9-18-16)17(21)19-12-14-7-5-11-22-14/h4-5,7-9,11,13H,2-3,6,10,12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7183 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -3.16747	SlogP: 3.7183	Reactive groups: 0

Topological Properties
Globularity: 0.118966	Sterimol/B1: 2.34549	Sterimol/B2: 4.39306	Sterimol/B3: 5.87027
Sterimol/B4: 6.10049	Sterimol/L: 15.9438

Surface and Volume Properties
Accessible surface: 568.186	Positive charged surface: 370.827	Negative charged surface: 197.359	Volume: 309.5
Hydrophobic surface: 512.74	Hydrophilic surface: 55.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.