MMsINC Database Search


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MMsINC code: MMs00119358

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2OS/c1-16-7-9-18(10-8-16)23-15-19(22)21-13-11-20(12-14-21)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.197 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -4.81737	SlogP: 3.43592	Reactive groups: 0

Topological Properties
Globularity: 0.0346235	Sterimol/B1: 2.94082	Sterimol/B2: 3.34647	Sterimol/B3: 3.93621
Sterimol/B4: 6.78696	Sterimol/L: 18.7186

Surface and Volume Properties
Accessible surface: 601.257	Positive charged surface: 367.872	Negative charged surface: 233.384	Volume: 326.875
Hydrophobic surface: 522.435	Hydrophilic surface: 78.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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.