MMsINC Database Search


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MMsINC code: MMs00798390

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S(CC(=O)NC)C1=Nc2c(cccc2)C(=O)N1C1CCCCC1

InChI:

InChI=1/C17H21N3O2S/c1-18-15(21)11-23-17-19-14-10-6-5-9-13(14)16(22)20(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3481 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -4.77701	SlogP: 2.9418	Reactive groups: 0

Topological Properties
Globularity: 0.0694871	Sterimol/B1: 3.32913	Sterimol/B2: 3.62596	Sterimol/B3: 3.62757
Sterimol/B4: 9.59999	Sterimol/L: 15.0617

Surface and Volume Properties
Accessible surface: 582.246	Positive charged surface: 414.039	Negative charged surface: 168.207	Volume: 315.125
Hydrophobic surface: 474.46	Hydrophilic surface: 107.786

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.