MMsINC Database Search


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MMsINC code: MMs00260114

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)NCCC)c1NC(=O)c1ccccc1

InChI:

InChI=1/C19H22N2O2S/c1-2-12-20-18(23)16-14-10-6-7-11-15(14)24-19(16)21-17(22)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1223 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.0838	SlogP: 4.01894	Reactive groups: 0

Topological Properties
Globularity: 0.0447498	Sterimol/B1: 2.14445	Sterimol/B2: 2.64552	Sterimol/B3: 4.14749
Sterimol/B4: 11.3643	Sterimol/L: 16.1576

Surface and Volume Properties
Accessible surface: 616	Positive charged surface: 395.385	Negative charged surface: 220.615	Volume: 330.375
Hydrophobic surface: 524.659	Hydrophilic surface: 91.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.