MMsINC Database Search


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MMsINC code: MMs01604872

Type: Neutral
Formula: C₁₇H₂₁N₃OS

SMILES:

S(CC(=O)NC1CCCC1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H21N3OS/c1-20-15(13-7-3-2-4-8-13)11-18-17(20)22-12-16(21)19-14-9-5-6-10-14/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5399 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -5.02992	SlogP: 3.5972	Reactive groups: 0

Topological Properties
Globularity: 0.0228388	Sterimol/B1: 2.02412	Sterimol/B2: 3.0774	Sterimol/B3: 3.92098
Sterimol/B4: 6.07216	Sterimol/L: 19.853

Surface and Volume Properties
Accessible surface: 587.461	Positive charged surface: 405.224	Negative charged surface: 182.236	Volume: 312.125
Hydrophobic surface: 496.554	Hydrophilic surface: 90.907

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