MMsINC Database Search


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MMsINC code: MMs01611494

Type: Neutral
Formula: C₁₈H₁₉NOS

SMILES:

S1CCC(NC(=O)CCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H19NOS/c20-18(11-10-14-6-2-1-3-7-14)19-16-12-13-21-17-9-5-4-8-15(16)17/h1-9,16H,10-13H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1366 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -4.61431	SlogP: 4.06797	Reactive groups: 0

Topological Properties
Globularity: 0.0385505	Sterimol/B1: 2.53501	Sterimol/B2: 3.9147	Sterimol/B3: 4.78694
Sterimol/B4: 5.23513	Sterimol/L: 16.4663

Surface and Volume Properties
Accessible surface: 550.487	Positive charged surface: 325.173	Negative charged surface: 225.315	Volume: 294.5
Hydrophobic surface: 475.695	Hydrophilic surface: 74.792

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