MMsINC Database Search


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MMsINC code: MMs01027075

Type: Neutral
Formula: C₁₇H₂₁N₅O₂S

SMILES:

s1c(nnc1N(CC(=O)NC(C)c1ccccc1)C)N1CCCC1=O

InChI:

InChI=1/C17H21N5O2S/c1-12(13-7-4-3-5-8-13)18-14(23)11-21(2)16-19-20-17(25-16)22-10-6-9-15(22)24/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,18,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7874 kcal/mol

Physical Properties
Molecular Weight: 359.454 g/mol	logS: -4.44855	SlogP: 2.074	Reactive groups: 0

Topological Properties
Globularity: 0.0524202	Sterimol/B1: 2.30516	Sterimol/B2: 4.18603	Sterimol/B3: 5.32265
Sterimol/B4: 6.56162	Sterimol/L: 18.3858

Surface and Volume Properties
Accessible surface: 645.197	Positive charged surface: 419.095	Negative charged surface: 226.102	Volume: 336.625
Hydrophobic surface: 502.476	Hydrophilic surface: 142.721

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