MMsINC Database Search


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MMsINC code: MMs01611385

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

s1c2CCCCCc2cc1C(=O)NCc1ccccc1

InChI:

InChI=1/C17H19NOS/c19-17(18-12-13-7-3-1-4-8-13)16-11-14-9-5-2-6-10-15(14)20-16/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3064 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.70961	SlogP: 4.21334	Reactive groups: 0

Topological Properties
Globularity: 0.056109	Sterimol/B1: 2.89517	Sterimol/B2: 3.57289	Sterimol/B3: 3.71665
Sterimol/B4: 5.96825	Sterimol/L: 16.1914

Surface and Volume Properties
Accessible surface: 542.105	Positive charged surface: 339.735	Negative charged surface: 202.37	Volume: 283.625
Hydrophobic surface: 491.297	Hydrophilic surface: 50.808

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