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MMsINC code: MMs01464108

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1CCCCCC

InChI:

InChI=1/C16H21N3O2S/c1-2-3-4-7-10-19-15(21)12-8-5-6-9-13(12)18-16(19)22-11-14(17)20/h5-6,8-9H,2-4,7,10-11H2,1H3,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7442 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -5.4865	SlogP: 2.9287	Reactive groups: 0

Topological Properties
Globularity: 0.0554397	Sterimol/B1: 2.17723	Sterimol/B2: 4.60713	Sterimol/B3: 5.60278
Sterimol/B4: 7.87473	Sterimol/L: 16.6279

Surface and Volume Properties
Accessible surface: 593.889	Positive charged surface: 398.853	Negative charged surface: 195.036	Volume: 309
Hydrophobic surface: 400.614	Hydrophilic surface: 193.275

Pharmacophoric Properties
Hydrogen bond donors: 1	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.