MMsINC Database Search


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MMsINC code: MMs01018409

Type: Neutral
Formula: C₁₆H₂₁N₅OS

SMILES:

s1c(nnc1NC(=O)NC1CCCC1)N(Cc1ccccc1)C

InChI:

InChI=1/C16H21N5OS/c1-21(11-12-7-3-2-4-8-12)16-20-19-15(23-16)18-14(22)17-13-9-5-6-10-13/h2-4,7-8,13H,5-6,9-11H2,1H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5213 kcal/mol

Physical Properties
Molecular Weight: 331.444 g/mol	logS: -4.61937	SlogP: 3.505	Reactive groups: 0

Topological Properties
Globularity: 0.035944	Sterimol/B1: 2.48389	Sterimol/B2: 2.64577	Sterimol/B3: 4.31433
Sterimol/B4: 7.74897	Sterimol/L: 18.2103

Surface and Volume Properties
Accessible surface: 599.477	Positive charged surface: 402.77	Negative charged surface: 196.707	Volume: 317.625
Hydrophobic surface: 487.152	Hydrophilic surface: 112.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.