MMsINC Database Search


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MMsINC code: MMs01634501

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1c2c(N(c3c1cccc3)CCC(=O)NCC1OCCC1)cccc2

InChI:

InChI=1/C20H22N2O2S/c23-20(21-14-15-6-5-13-24-15)11-12-22-16-7-1-3-9-18(16)25-19-10-4-2-8-17(19)22/h1-4,7-10,15H,5-6,11-14H2,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.336 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.48971	SlogP: 3.9746	Reactive groups: 0

Topological Properties
Globularity: 0.0424038	Sterimol/B1: 2.46227	Sterimol/B2: 3.3154	Sterimol/B3: 4.25789
Sterimol/B4: 9.87136	Sterimol/L: 17.1187

Surface and Volume Properties
Accessible surface: 620.019	Positive charged surface: 398.215	Negative charged surface: 221.805	Volume: 342.125
Hydrophobic surface: 521.568	Hydrophilic surface: 98.451

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.