MMsINC Database Search


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MMsINC code: MMs00897624

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1c2c(N(CC(=O)NCCc3ccccc3)C(=O)C1CC)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-2-17-20(24)22(16-10-6-7-11-18(16)25-17)14-19(23)21-13-12-15-8-4-3-5-9-15/h3-11,17H,2,12-14H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0659 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.18214	SlogP: 3.26277	Reactive groups: 0

Topological Properties
Globularity: 0.0908566	Sterimol/B1: 2.363	Sterimol/B2: 2.49786	Sterimol/B3: 5.71548
Sterimol/B4: 8.36006	Sterimol/L: 16.8056

Surface and Volume Properties
Accessible surface: 621.299	Positive charged surface: 374.238	Negative charged surface: 247.061	Volume: 344.625
Hydrophobic surface: 500.296	Hydrophilic surface: 121.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.